(3R,4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,6a,6b,9,9,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicene-3,4-diol

Details

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Internal ID 83898e1d-ca41-4af0-8684-ac9bed40a001
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name (3R,4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,6a,6b,9,9,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicene-3,4-diol
SMILES (Canonical) CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)O)O)C)C)C)C)C
SMILES (Isomeric) C[C@]12CC[C@H]([C@@]([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)(C)O)O
InChI InChI=1S/C29H50O2/c1-24(2)14-8-15-25(3)19(24)11-17-27(5)20(25)9-10-21-26(4)16-13-23(30)29(7,31)22(26)12-18-28(21,27)6/h19-23,30-31H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,25-,26+,27+,28+,29-/m0/s1
InChI Key GZRWOTDTVHIODH-DPUDCSJASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O2
Molecular Weight 430.70 g/mol
Exact Mass 430.381080833 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.30
Atomic LogP (AlogP) 6.97
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,6a,6b,9,9,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicene-3,4-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 - 0.5496 54.96%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6500 65.00%
OATP2B1 inhibitior - 0.7227 72.27%
OATP1B1 inhibitior + 0.9224 92.24%
OATP1B3 inhibitior + 0.9691 96.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.4588 45.88%
P-glycoprotein inhibitior - 0.8096 80.96%
P-glycoprotein substrate - 0.9214 92.14%
CYP3A4 substrate + 0.6080 60.80%
CYP2C9 substrate + 0.6131 61.31%
CYP2D6 substrate - 0.7429 74.29%
CYP3A4 inhibition - 0.8941 89.41%
CYP2C9 inhibition - 0.8873 88.73%
CYP2C19 inhibition - 0.7799 77.99%
CYP2D6 inhibition - 0.9654 96.54%
CYP1A2 inhibition - 0.5780 57.80%
CYP2C8 inhibition - 0.7888 78.88%
CYP inhibitory promiscuity - 0.9568 95.68%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6645 66.45%
Eye corrosion - 0.9753 97.53%
Eye irritation - 0.8746 87.46%
Skin irritation + 0.5210 52.10%
Skin corrosion - 0.9163 91.63%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5261 52.61%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.6834 68.34%
skin sensitisation + 0.5067 50.67%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7525 75.25%
Acute Oral Toxicity (c) III 0.8148 81.48%
Estrogen receptor binding + 0.8433 84.33%
Androgen receptor binding + 0.6373 63.73%
Thyroid receptor binding + 0.6619 66.19%
Glucocorticoid receptor binding + 0.7913 79.13%
Aromatase binding + 0.7154 71.54%
PPAR gamma - 0.5519 55.19%
Honey bee toxicity - 0.8442 84.42%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9355 93.55%

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 92.55% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.28% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.94% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.37% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.71% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.56% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.12% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.09% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.26% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.18% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.56% 92.94%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.54% 98.99%
CHEMBL2581 P07339 Cathepsin D 81.84% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.44% 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.
Adiantum monochlamys

Cross-Links

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PubChem 162936912
LOTUS LTS0111877
wikiData Q105024551