Hexacosane

Details

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Internal ID 4acd2d16-05c2-44a9-94dd-19d0ed50b1da
Taxonomy Hydrocarbons > Saturated hydrocarbons > Alkanes
IUPAC Name hexacosane
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCCCCC
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCCCCC
InChI InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChI Key HMSWAIKSFDFLKN-UHFFFAOYSA-N
Popularity 643 references in papers

Physical and Chemical Properties

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Molecular Formula C26H54
Molecular Weight 366.70 g/mol
Exact Mass 366.422551722 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 13.70
Atomic LogP (AlogP) 10.39
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 23

Synonyms

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n-Hexacosane
630-01-3
Pentacosane, methyl-
0CI4OKE9VO
CH3-[CH2]24-CH3
EINECS 211-124-1
NSC 122457
NSC-122457
Hexacosane, analytical standard
Hexacosane, 99%
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Hexacosane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9917 99.17%
Caco-2 + 0.7133 71.33%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.5981 59.81%
OATP2B1 inhibitior - 0.8500 85.00%
OATP1B1 inhibitior + 0.9552 95.52%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6892 68.92%
P-glycoprotein inhibitior - 0.8338 83.38%
P-glycoprotein substrate - 0.9516 95.16%
CYP3A4 substrate - 0.7947 79.47%
CYP2C9 substrate - 0.8415 84.15%
CYP2D6 substrate - 0.7215 72.15%
CYP3A4 inhibition - 0.9877 98.77%
CYP2C9 inhibition - 0.9349 93.49%
CYP2C19 inhibition - 0.9540 95.40%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.6175 61.75%
CYP2C8 inhibition - 0.9765 97.65%
CYP inhibitory promiscuity - 0.8149 81.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.6328 63.28%
Eye corrosion + 0.9946 99.46%
Eye irritation + 0.9807 98.07%
Skin irritation + 0.8623 86.23%
Skin corrosion - 0.9874 98.74%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8250 82.50%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.8836 88.36%
skin sensitisation + 0.9563 95.63%
Respiratory toxicity - 1.0000 100.00%
Reproductive toxicity - 0.6948 69.48%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.6552 65.52%
Acute Oral Toxicity (c) III 0.6143 61.43%
Estrogen receptor binding - 0.6422 64.22%
Androgen receptor binding - 0.8473 84.73%
Thyroid receptor binding - 0.6447 64.47%
Glucocorticoid receptor binding - 0.8633 86.33%
Aromatase binding - 0.5968 59.68%
PPAR gamma - 0.6945 69.45%
Honey bee toxicity - 0.9939 99.39%
Biodegradation + 0.9000 90.00%
Crustacea aquatic toxicity + 0.8690 86.90%
Fish aquatic toxicity + 0.9770 97.70%

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 94.23% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.92% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 91.78% 89.63%
CHEMBL2581 P07339 Cathepsin D 89.44% 98.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.64% 91.81%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.59% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.93% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 86.52% 87.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.15% 85.94%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.58% 90.24%
CHEMBL2996 Q05655 Protein kinase C delta 83.44% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.77% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 81.78% 93.31%

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.
Abutilon indicum
Actaea cimicifuga
Actaea dahurica
Actaea simplex
Aegiceras corniculatum
Agave decipiens
Ajuga integrifolia
Allium multibulbosum
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera
Alstonia scholaris
Angelica dahurica
Annona squamosa
Aquilaria malaccensis
Aquilaria sinensis
Arbutus menziesii
Arctostaphylos patula
Arnica montana
Artemisia argyi
Artemisia montana
Artemisia princeps
Bruguiera gymnorhiza
Cannabis sativa
Casearia ilicifolia
Cestrum nocturnum
Cinnamomum camphora
Cinnamosma madagascariensis
Cistus creticus
Cistus monspeliensis
Citrus × aurantium
Clusia spiritu-sanctensis
Convolvulus arvensis
Cynomorium coccineum subsp. songaricum
Dactylanthus taylorii
Daphne odora
Digitalis purpurea
Diospyros malabarica
Echinacea angustifolia
Echiochilon pauciflorum
Erucaria microcarpa
Euphorbia lactiflua
Hamamelis virginiana
Helichrysum nudifolium
Hypericum perforatum
Hypoxis nyasica
Isoberlinia angolensis
Ligularia veitchiana
Macaranga sinensis
Mandragora officinarum
Mirabilis jalapa
Nelumbo lutea
Nepeta hindostana
Nicoteba betonica
Origanum vulgare
Otostegia fruticosa
Panax ginseng
Paranephelius uniflorus
Persicaria bistorta
Plantago major
Plantago ovata
Primula latifolia
Proiphys amboinensis
Prunus laurocerasus
Quercus mongolica
Rhododendron aureum
Rosa gallica
Salvia fruticosa
Scutellaria baicalensis
Senna alexandrina
Seriphidium lessingianum
Sesbania grandiflora
Sideritis taurica
Sonneratia alba
Spathiphyllum cannifolium
Tamarindus indica
Tephroseris integrifolia
Terminalia tetraphylla
Teucrium orientale
Vanilla madagascariensis
Veltheimia capensis
Viscum album
Viscum coloratum
Vitex agnus-castus
Xylopia aethiopica
Zinnia elegans

Cross-Links

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PubChem 12407
NPASS NPC216127
LOTUS LTS0079361
wikiData Q151016