1-(2-Hydroxypropan-2-yl)-3a,6-dimethyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-ol

Details

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Internal ID 49331b2d-1d41-403f-973b-184acd3ce347
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-ol
SMILES (Canonical) CC1=CCC2(CCC(C2CCC(=C)C(CC1)O)C(C)(C)O)C
SMILES (Isomeric) CC1=CCC2(CCC(C2CCC(=C)C(CC1)O)C(C)(C)O)C
InChI InChI=1S/C20H34O2/c1-14-6-9-18(21)15(2)7-8-17-16(19(3,4)22)11-13-20(17,5)12-10-14/h10,16-18,21-22H,2,6-9,11-13H2,1,3-5H3
InChI Key SCIOHPYCUREPGL-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H34O2
Molecular Weight 306.50 g/mol
Exact Mass 306.255880323 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.62
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(2-Hydroxypropan-2-yl)-3a,6-dimethyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 + 0.7598 75.98%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.4789 47.89%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.9427 94.27%
OATP1B3 inhibitior + 0.8279 82.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.6837 68.37%
P-glycoprotein inhibitior - 0.8345 83.45%
P-glycoprotein substrate - 0.7913 79.13%
CYP3A4 substrate + 0.6201 62.01%
CYP2C9 substrate - 0.5811 58.11%
CYP2D6 substrate - 0.7340 73.40%
CYP3A4 inhibition - 0.8494 84.94%
CYP2C9 inhibition - 0.8773 87.73%
CYP2C19 inhibition - 0.8081 80.81%
CYP2D6 inhibition - 0.9461 94.61%
CYP1A2 inhibition - 0.6841 68.41%
CYP2C8 inhibition - 0.5632 56.32%
CYP inhibitory promiscuity - 0.8199 81.99%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5853 58.53%
Eye corrosion - 0.9806 98.06%
Eye irritation - 0.9404 94.04%
Skin irritation + 0.6356 63.56%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6611 66.11%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.5320 53.20%
skin sensitisation + 0.5871 58.71%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6616 66.16%
Acute Oral Toxicity (c) III 0.6152 61.52%
Estrogen receptor binding + 0.5594 55.94%
Androgen receptor binding + 0.5698 56.98%
Thyroid receptor binding + 0.6848 68.48%
Glucocorticoid receptor binding + 0.7775 77.75%
Aromatase binding + 0.6135 61.35%
PPAR gamma - 0.6138 61.38%
Honey bee toxicity - 0.8673 86.73%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9747 97.47%

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 97.74% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.58% 91.11%
CHEMBL1871 P10275 Androgen Receptor 90.22% 96.43%
CHEMBL2996 Q05655 Protein kinase C delta 89.07% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.23% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.74% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.09% 97.09%
CHEMBL1977 P11473 Vitamin D receptor 84.95% 99.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.35% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.34% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.02% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.41% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.91% 96.61%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.62% 94.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.37% 95.89%
CHEMBL2581 P07339 Cathepsin D 80.05% 98.95%

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.
Aglaia odorata

Cross-Links

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PubChem 163022790
LOTUS LTS0207141
wikiData Q105250172