7-Ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol

Details

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Internal ID 1280c1c7-061b-415a-a7d2-b7d036da753e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
SMILES (Canonical) CC1(CCCC2(C1CCC3(C2CCC(C3)(C)C=C)O)C)C
SMILES (Isomeric) CC1(CCCC2(C1CCC3(C2CCC(C3)(C)C=C)O)C)C
InChI InChI=1S/C20H34O/c1-6-18(4)12-8-16-19(5)11-7-10-17(2,3)15(19)9-13-20(16,21)14-18/h6,15-16,21H,1,7-14H2,2-5H3
InChI Key IYDAPILQPCDHTO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O
Molecular Weight 290.50 g/mol
Exact Mass 290.260965704 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.34
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.7942 79.42%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.4967 49.67%
OATP2B1 inhibitior - 0.8537 85.37%
OATP1B1 inhibitior + 0.9183 91.83%
OATP1B3 inhibitior + 0.8857 88.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6416 64.16%
P-glycoprotein inhibitior - 0.8768 87.68%
P-glycoprotein substrate - 0.9358 93.58%
CYP3A4 substrate + 0.5769 57.69%
CYP2C9 substrate + 0.5024 50.24%
CYP2D6 substrate - 0.7533 75.33%
CYP3A4 inhibition - 0.8666 86.66%
CYP2C9 inhibition - 0.6961 69.61%
CYP2C19 inhibition - 0.5484 54.84%
CYP2D6 inhibition - 0.9511 95.11%
CYP1A2 inhibition - 0.6907 69.07%
CYP2C8 inhibition - 0.7490 74.90%
CYP inhibitory promiscuity - 0.9173 91.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6671 66.71%
Eye corrosion - 0.9485 94.85%
Eye irritation - 0.7033 70.33%
Skin irritation + 0.6358 63.58%
Skin corrosion - 0.9128 91.28%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4273 42.73%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5959 59.59%
skin sensitisation + 0.6991 69.91%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.5798 57.98%
Acute Oral Toxicity (c) III 0.9029 90.29%
Estrogen receptor binding + 0.6709 67.09%
Androgen receptor binding + 0.5778 57.78%
Thyroid receptor binding + 0.5330 53.30%
Glucocorticoid receptor binding + 0.6500 65.00%
Aromatase binding - 0.5251 52.51%
PPAR gamma - 0.5080 50.80%
Honey bee toxicity - 0.8493 84.93%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9830 98.30%

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 96.06% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.18% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 88.31% 94.75%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 87.24% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.92% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.57% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.46% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.97% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.96% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.62% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.22% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.17% 98.99%
CHEMBL206 P03372 Estrogen receptor alpha 81.84% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.39% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 81.26% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.23% 94.45%

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.
Cryptomeria japonica
Manoao colensoi
Prumnopitys andina
Senecio subrubriflorus
Thuja standishii
Trichogonia villosa

Cross-Links

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PubChem 13969543
LOTUS LTS0090810
wikiData Q105122676