Squalene

Details

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Internal ID 43d9fe11-5fd5-43ae-b1b1-66569f7c011f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
SMILES (Canonical) CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
InChI InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
InChI Key YYGNTYWPHWGJRM-AAJYLUCBSA-N
Popularity 8,800 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50
Molecular Weight 410.70 g/mol
Exact Mass 410.391251595 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 11.60
Atomic LogP (AlogP) 10.60
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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111-02-4
Spinacene
trans-Squalene
Supraene
All-trans-Squalene
(E,E,E,E)-Squalene
2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
Nikko Squalane EX
Spinacen
Super Squalene
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Squalene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9884 98.84%
Caco-2 + 0.7004 70.04%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Nucleus 0.6684 66.84%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.9462 94.62%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9601 96.01%
P-glycoprotein inhibitior + 0.6611 66.11%
P-glycoprotein substrate - 0.9803 98.03%
CYP3A4 substrate - 0.6864 68.64%
CYP2C9 substrate - 0.8315 83.15%
CYP2D6 substrate - 0.7358 73.58%
CYP3A4 inhibition - 0.9716 97.16%
CYP2C9 inhibition - 0.9099 90.99%
CYP2C19 inhibition - 0.9168 91.68%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.7354 73.54%
CYP2C8 inhibition - 0.9863 98.63%
CYP inhibitory promiscuity - 0.6923 69.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Warning 0.4712 47.12%
Eye corrosion + 0.7181 71.81%
Eye irritation - 0.6040 60.40%
Skin irritation + 0.8835 88.35%
Skin corrosion - 0.9656 96.56%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6962 69.62%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation + 0.9505 95.05%
Respiratory toxicity - 0.9667 96.67%
Reproductive toxicity - 0.9556 95.56%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.6624 66.24%
Acute Oral Toxicity (c) III 0.8971 89.71%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.8513 85.13%
Thyroid receptor binding + 0.5941 59.41%
Glucocorticoid receptor binding - 0.5536 55.36%
Aromatase binding - 0.5869 58.69%
PPAR gamma + 0.6486 64.86%
Honey bee toxicity - 0.8442 84.42%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9916 99.16%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.43% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.16% 96.09%
CHEMBL2581 P07339 Cathepsin D 82.96% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 82.68% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.29% 91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Abrus precatorius
Acer spicatum
Achillea nana
Achyrocline alata
Acicarpha tribuloides
Aconitum napellus
Aconitum palmatum
Aconitum rotundifolium
Acritopappus prunifolius
Adenopeltis serrata
Aegiceras corniculatum
Aframomum daniellii
Aframomum sulcatum
Afrocarpus gracilior
Agave decipiens
Agave xylonacantha
Ageratina anisochroma
Aglaia foveolata
Ajuga integrifolia
Alchornea cordifolia
Allium multibulbosum
Alnus cordata
Aloe deltoideodonta
Alsophila podophylla
Alstonia rostrata
Amaranthus caudatus
Amaranthus cruentus
Ambrosia trifida
Andira surinamensis
Andrographis paniculata
Angelica acutiloba
Angelica gigas
Angelica sinensis
Angiopteris evecta
Aniba rosaeodora
Anthemis cretica
Antidesma montanum var. montanum
Antiphiona pinnatisecta
Apium graveolens
Aralia hispida
Arbutus menziesii
Ariocarpus fissuratus
Artemisia schmidtiana
Artemisia vulgaris
Artocarpus heterophyllus
Asclepias speciosa
Aster koraiensis
Asteriscus aquaticus
Astragalus bisulcatus
Atalantia wightii
Athrixia elata
Austrobaileya scandens
Austroeupatorium chaparense
Avena sativa
Azolla nilotica
Baccharis heterophylla
Baccharis thesioides
Baccharoides lasiopus
Baeckea frutescens
Balanophora japonica
Balanophora polyandra
Barringtonia asiatica
Bauhinia purpurea
Beilschmiedia tsangii
Betula pendula subsp. mandshurica
Bidens pilosa
Bidens rubifolia
Bidens tripartita
Bituminaria bituminosa
Blepharispermum zanguebaricum
Blumea obliqua
Boeberastrum anthemidifolium
Boenninghausenia albiflora
Boerhavia repens
Bonnetia paniculata
Bosistoa floydii
Bothriocline ripensis
Brachyglottis bidwillii
Broussonetia papyrifera
Bruguiera gymnorhiza
Bupleurum acutifolium
Bussea sakalava
Byrsonima microphylla
Calea harleyi
Calea lantanoides
Calea pilosa
Calea prunifolia
Calea rotundifolia
Calea sickii
Callicarpa pilosissima
Calophyllum gracilipes
Calophyllum inophyllum
Capparis spinosa var. ovata
Carpesium faberi
Casearia membranacea
Cassinia subtropica
Cassipourea guianensis
Centaurea calcitrapa
Centaurea seridis
Centella asiatica
Cephalaria procera
Ceratocapnos claviculata
Ceriops tagal
Chamaecytisus hirsutus subsp. hirsutus
Charpentiera obovata
Cheirolophus arbutifolius
Cheiropleuria bicuspis
Chenopodiastrum murale
Chenopodium quinoa
Chromolaena laevigata
Chromolaena odorata
Chrozophora tinctoria
Cibotium barometz
Cineraria parvifolia
Cinnamomum kotoense
Cinnamomum subavenium
Cinnamosma madagascariensis
Citrus medica
Cleistanthus indochinensis
Clibadium armanii
Cneorum pulverulentum
Cnestis ferruginea
Codonopsis cordifolioidea
Coprosma foetidissima
Coronilla cretica
Corydalis persica
Corydalis sewerzowi
Corymbia citriodora
Corynanthe pachyceras
Cota tinctoria
Crinum latifolium
Critonia quadrangularis
Crotalaria madurensis
Croton cortesianus
Croton montevidensis
Cryptocarya chinensis
Culcitium albifolium
Curcuma kwangsiensis
Curcuma phaeocaulis
Curcuma wenyujin
Curcuma zedoaria
Cynanchum formosanum
Cynoglossum amabile
Dactylanthus taylorii
Dahlstedtia pentaphylla
Dalbergia stipulacea
Daphne odora
Datisca glomerata
Davidsonia pruriens
Delphinium ajacis
Digitalis chalcantha
Dioscorea olfersiana
Diospyros discolor
Diospyros maritima
Disynaphia multicrenulata
Dolichandrone atrovirens
Dracaena mannii
Drosera indica
Drummondita hassellii
Dryopteris expansa
Drypetes indica
Duhaldea cappa
Ecballium elaterium
Echinochloa crus-galli
Echinops niveus
Echiochilon pauciflorum
Ekebergia capensis
Elaeagnus commutata
Elaeodendron papillosum
Eleutherococcus senticosus
Ephedra distachya
Eremanthus brasiliensis
Erigeron philadelphicus
Eriocephalus kingesii
Eriocephalus scariosus
Erucaria microcarpa
Erythrophleum fordii
Etlingera philippinensis
Eucalyptus flocktoniae
Eucommia ulmoides
Euphorbia esula subsp. tommasiniana
Euphorbia hirta
Euphorbia tirucalli
Ficus septica
Flemingia prostrata
Flindersia brayleyana
Flindersia xanthoxyla
Galeopsis bifida
Galium mollugo
Garcinia linii
Garcinia multiflora
Gardenia imperialis
Geigeria burkei
Geigeria ornativa
Genista sessilifolia
Gentiana lutea
Geranium collinum
Gerbera ambigua
Girgensohnia oppositiflora
Glycine max
Glycosmis ovoidea
Glycosmis pseudoracemosa
Gomesa radicans
Gomphostemma parviflorum
Goupia glabra
Greenmaniella resinosa
Grindelia scorzonerifolia
Gustavia longifolia
Gutierrezia solbrigii
Gutierrezia spathulata
Gymnanthemum corymbosum
Hamamelis virginiana
Harpullia cupanioides
Hasteola robusta
Hedysarum sachalinense
Helichrysum auriceps
Helichrysum nudifolium
Helichrysum reflexum
Heliopsis longipes
Hemionitis aschenborniana
Heracleum sphondylium
Hippobroma longiflora
Hirtellina fruticosa
Hoya naumannii
Hubertia tomentosa
Hydrangea chinensis
Hypericum japonicum
Hypoxis nyasica
Hyptis capitata
Illicium difengpi
Inula salsoloides
Iphiona grantioides
Isoberlinia angolensis
Isocoma coronopifolia
Isodon eriocalyx
Jungermannia obovata
Jungia axillaris
Juniperus horizontalis
Kleinia galpinii
Koanophyllon albicaulis
Kummerowia striata
Larix gmelinii
Lasiolaena morii
Lathyrus tingitanus
Leionema dentatum
Leitneria floridana
Lepidium graminifolium
Leucoblepharis subsessilis
Liabum solidagineum
Ligularia fischeri
Ligustrum obtusifolium
Lilium pomponium
Lindera glauca
Litsea acutivena
Lomatia silaifolia
Lonchocarpus atropurpureus
Lotus ucrainicus
Lychnophora pinaster
Lycopodium japonicum
Maackia amurensis
Maackia tashiroi
Macaranga sinensis
Mandragora officinarum
Mannia fragrans
Marrubium parviflorum
Mascarenhasia arborescens
Meconopsis napaulensis
Melaleuca leucadendra
Melia azedarach
Melicope lunu-ankenda
Mentha spicata
Merremia umbellata
Mesua beccariana
Microglossa pyrifolia
Micromelum integerrimum
Mikania grazielae
Milleria quinqueflora
Millettia conraui
Minquartia guianensis
Mirabilis jalapa
Mondia whitei
Monoon cupulare
Moscharia pinnatifida
Myristica cagayanensis
Neoboutonia mannii
Neomirandea angularis
Nicoteba betonica
Nicotiana tabacum
Nidorella auriculata
Nidorella podocephala
Nothofagus fusca
Olea europaea
Olearia pimeleoides
Onoseris alata
Oryza sativa
Osteospermum muricatum
Otostegia fruticosa
Palafoxia rosea
Panax ginseng
Panax quinquefolius
Pandanus tectorius
Papaver glaucum
Paranephelius uniflorus
Parthenium bipinnatifidum
Parthenium confertum
Pedicularis condensata
Perityle vaseyi
Perymenium klattianum
Phoebe formosana
Phoradendron reichenbachianum
Phyllanthus oligospermus
Piloselloides hirsuta
Pinus flexilis
Pinus monophylla
Piper acutifolium
Piptolepis leptospermoides
Pittosporum undulatum
Plagiochila trabeculata
Platycladus orientalis
Plectranthus caninus
Plectranthus garckeanus
Podolepis hieracioides
Polemannia montana
Polygala sibirica
Polygala tenuifolia
Polygonatum orientale
Polygonum perfoliatum
Polygonum pubescens
Pongamia pinnata
Populus tremula
Porella cordaeana
Porella swartziana
Porophyllum angustissimum
Psathyrotes ramosissima
Psephellus dealbatus
Pseudognaphalium gaudichaudianum
Pseudowintera colorata
Psiadia ceylanica
Psidium guajava
Psilotum nudum
Pteris pulchra
Pterocaulon polystachyum
Pteronia camphorata
Qualea grandiflora
Quercus imbricaria
Quercus laurifolia
Quercus mongolica
Radula perrottetii
Raukaua simplex
Rauvolfia salicifolia
Rheum webbianum
Rhodanthe propinqua
Rhododendron aureum
Rhododendron formosanum
Rosa transmorrisonensis
Rubia yunnanensis
Rudbeckia mollis
Rutidosis murchisonii
Rydingia limbata
Sabal palmetto
Salacia chinensis
Salmea scandens
Salvia coulteri
Salvia divaricata
Salvia fruticosa
Salvia palaefolia
Santolina chamaecyparissus
Satureja cuneifolia
Scaevola spinescens
Schistostephium crataegifolium
Schlumbergera truncata
Scleropyrum pentandrum
Scrophularia koelzii
Scutellaria discolor
Selliguea hastata
Senecio flavus
Senegalia mellifera
Senna artemisioides
Seriphidium lessingianum
Sida cordifolia
Sideritis canariensis
Sideritis candicans
Sideritis cretica subsp. cretica
Sideritis dendro-chahorra
Sideritis lotsyi
Sideritis soluta
Sideritis taurica
Smallanthus uvedalia
Solanum aviculare
Solanum sisymbriifolium
Solidago nemoralis
Sonneratia alba
Sphaeranthus bullatus
Spiracantha cornifolia
Stilpnopappus glomeratus
Strychnos spinosa
Tannodia perrieri
Tectona grandis
Tephroseris integrifolia
Terminalia catappa
Terminalia chebula
Terminalia glabrescens
Terminalia tetraphylla
Tessaria integrifolia
Tetradium glabrifolium
Teucrium heterophyllum
Teucrium orientale
Thelypteris esquirolii
Thermopsis mollis
Thymbra spicata
Tilia europaea
Trapa natans var. bicornis
Trichilia claussenii
Trifolium diffusum
Tripterygium wilfordii
Turnera diffusa
Turraeanthus mannii
Typha latifolia
Uncaria sterrophylla
Vachellia pennatula
Vanda falcata
Vellozia streptophylla
Veltheimia capensis
Verbesina macrophylla
Veronica chamaedrys
Veronica intercedens
Veronica stricta
Vicia amoena
Vicia lens
Vincetoxicum tanakae
Vitex agnus-castus
Xanthium spinosum
Xylopia aethiopica
Xyris indica
Youngia japonica
Zanthoxylum acuminatum subsp. juniperinum
Zanthoxylum ailanthoides
Zanthoxylum zanthoxyloides

Cross-Links

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PubChem 638072
NPASS NPC123965
LOTUS LTS0217821
wikiData Q407560