Aromadendrene

Details

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Internal ID 23d7b796-b4a9-47c6-aa41-101095344626
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
IUPAC Name 1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
SMILES (Canonical) CC1CCC2C1C3C(C3(C)C)CCC2=C
SMILES (Isomeric) CC1CCC2C1C3C(C3(C)C)CCC2=C
InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3
InChI Key ITYNGVSTWVVPIC-UHFFFAOYSA-N
Popularity 25 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24
Molecular Weight 204.35 g/mol
Exact Mass 204.187800766 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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Alloaromadedrene
(-)-Aromadendrene
Alloaromadendrene
1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene
25246-27-9
1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, (1aR,4aR,7R,7aR,7bS)-(+)-
1H-Cycloprop(e)azulene, decahydro-1,1,7-trimethyl-4-methylene-, (1aR-(1aalpha,4abeta,7alpha,7abeta,7balpha))-
1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, [1aR-(1a.alpha.,4a.alpha.,7.alpha.,7a.beta.,7b.alpha.)]-
109119-91-7
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Aromadendrene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 + 0.7657 76.57%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.7069 70.69%
OATP2B1 inhibitior - 0.8476 84.76%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.9662 96.62%
P-glycoprotein inhibitior - 0.9021 90.21%
P-glycoprotein substrate - 0.9018 90.18%
CYP3A4 substrate + 0.5519 55.19%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.7441 74.41%
CYP3A4 inhibition - 0.9119 91.19%
CYP2C9 inhibition - 0.6547 65.47%
CYP2C19 inhibition - 0.6360 63.60%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.6302 63.02%
CYP2C8 inhibition - 0.5778 57.78%
CYP inhibitory promiscuity - 0.7777 77.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.4839 48.39%
Eye corrosion - 0.9009 90.09%
Eye irritation + 0.7826 78.26%
Skin irritation + 0.5956 59.56%
Skin corrosion - 0.9729 97.29%
Ames mutagenesis - 0.8170 81.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6615 66.15%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation + 0.7747 77.47%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.6714 67.14%
Acute Oral Toxicity (c) III 0.8388 83.88%
Estrogen receptor binding - 0.5504 55.04%
Androgen receptor binding + 0.5731 57.31%
Thyroid receptor binding - 0.7144 71.44%
Glucocorticoid receptor binding - 0.6636 66.36%
Aromatase binding - 0.7796 77.96%
PPAR gamma - 0.8262 82.62%
Honey bee toxicity - 0.7820 78.20%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.8900 89.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.62% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.64% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.50% 97.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.93% 86.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.46% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.19% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.53% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.61% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.51% 95.89%
CHEMBL1871 P10275 Androgen Receptor 80.01% 96.43%

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.
Acorus calamus
Acorus calamus var. angustatus
Acorus gramineus
Actinodium cunninghamii
Agastache rugosa
Agathosma betulina
Alpinia chinensis
Alpinia oxyphylla
Alpinia zerumbet
Angelica acutiloba
Angelica gigas
Angelica sinensis
Aristolochia debilis
Artemisia argyi
Artemisia capillaris
Artemisia montana
Artemisia pallens
Artemisia princeps
Artemisia scoparia
Arum maculatum
Atractylodes lancea
Atractylodes macrocephala
Aucklandia costus
Austromyrtus dulcis
Baccharis dracunculifolia
Bellis perennis
Cassinia uncata
Chrysanthemum indicum
Citrus × aurantium
Cleistopholis patens
Cleome chrysantha
Conocliniopsis prasiifolia
Corymbia maculata
Corymbia torelliana
Croton conduplicatus
Cryptocarya agathophylla
Curcuma kwangsiensis
Curcuma longa
Curcuma phaeocaulis
Curcuma pierreana
Curcuma wenyujin
Curcuma zedoaria
Cyperus rotundus
Dacrydium cupressinum
Dacrydium nidulum
Daucus carota
Elsholtzia fruticosa
Elsholtzia pilosa
Eucalyptus × erythrandra
Eucalyptus amplifolia
Eucalyptus apodophylla
Eucalyptus brassiana
Eucalyptus bridgesiana
Eucalyptus caesia
Eucalyptus cloeziana
Eucalyptus delegatensis
Eucalyptus globulus
Eucalyptus grandis
Eucalyptus jensenii
Eucalyptus leucoxylon
Eucalyptus nova-anglica
Eugenia uniflora
Gossypium hirsutum
Grindelia hirsutula
Halocarpus biformis
Helichrysum bracteiferum
Helichrysum crispum
Helichrysum italicum subsp. picardii
Helichrysum reflexum
Helichrysum stenopterum
Helichrysum stoechas
Hexalobus crispiflorus
Humulus lupulus
Hypericum perforatum
Hyptis suaveolens
Illicium verum
Inula helenium
Jacobaea erucifolia subsp. erucifolia
Kunzea ericoides
Kunzea salina
Laggera crispata
Leonurus japonicus
Lepechinia floribunda
Lepidozia fauriana
Leptospermum scoparium
Lindera aggregata
Lippia javanica
Lonicera japonica
Lophomyrtus bullata
Melaleuca alternifolia
Melaleuca leucadendra
Mentha × piperita
Metrosideros umbellata
Micromeria sinaica
Mikania cordifolia
Mikania grazielae
Minthostachys andina
Murraya exotica
Murraya paniculata
Nassauvia pygmaea
Origanum × adanense
Osbornia octodonta
Ozothamnus obcordatus
Panax ginseng
Pelargonium endlicherianum
Pelargonium quercifolium
Perilla frutescens
Pimenta racemosa
Pinellia ternata
Piper aduncum
Piper gaudichaudianum
Piper obliquum
Piper regnellii
Piper sylvestre
Pogostemon cablin
Portulaca oleracea
Pseudowintera colorata
Pteronia camphorata
Ptychanthus striatus
Rehmannia glutinosa
Renealmia chrysotricha
Rhanterium epapposum
Rhododendron dauricum
Rhododendron groenlandicum
Salvia absconditiflora
Salvia coccinea
Salvia cuspidata subsp. gilliesii
Salvia dorisiana
Salvia sclarea
Santolina corsica
Schisandra chinensis
Senecio crassissimus
Seriphidium baldshuanicum
Shorea robusta
Sideritis hirsuta
Sideritis leucantha
Sideritis tragoriganum
Solanum stuckertii
Solanum tuberosum
Solidago canadensis
Syzygium aromaticum
Tamarindus indica
Teucrium polium subsp. polium
Teucrium scorodonia
Thymus broussonetii
Thymus camphoratus
Thymus quinquecostatus
Thymus vulgaris
Toona ciliata
Tritomaria quinquedentata
Valeriana officinalis
Verbesina persicifolia
Vitex negundo
Xylopia sericea
Zanthoxylum bungeanum
Zanthoxylum schinifolium
Zanthoxylum zanthoxyloides
Zingiber officinale

Cross-Links

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PubChem 91354
NPASS NPC249815
LOTUS LTS0063570
wikiData Q81981669