(3S,4aR,6aR,6aR,6bR,8aS,12S,12aS,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol

Details

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Internal ID 7e497fb6-1d3e-47cd-a0c3-67d102512f8a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,4aR,6aR,6aR,6bR,8aS,12S,12aS,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol
SMILES (Canonical) CC1C2C3CCC4C5(CCC(C(C5(CCC4(C3(CCC2(CC=C1CO)C)C)C)C)(C)C)O)C
SMILES (Isomeric) C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@]5(CC[C@]4([C@@]3(CC[C@]2(CC=C1CO)C)C)C)C)(C)C)O)C
InChI InChI=1S/C31H52O2/c1-20-21(19-32)11-13-27(4)15-16-28(5)22(25(20)27)9-10-23-29(28,6)17-18-31(8)26(2,3)24(33)12-14-30(23,31)7/h11,20,22-25,32-33H,9-10,12-19H2,1-8H3/t20-,22-,23+,24+,25+,27-,28-,29-,30-,31+/m1/s1
InChI Key APTJMRSPVFSVHZ-GPNSSSSSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O2
Molecular Weight 456.70 g/mol
Exact Mass 456.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.39
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 (3S,4aR,6aR,6aR,6bR,8aS,12S,12aS,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9964 99.64%
Caco-2 - 0.5138 51.38%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5844 58.44%
OATP2B1 inhibitior - 0.7239 72.39%
OATP1B1 inhibitior + 0.8781 87.81%
OATP1B3 inhibitior + 0.9607 96.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6135 61.35%
BSEP inhibitior + 0.8801 88.01%
P-glycoprotein inhibitior - 0.7022 70.22%
P-glycoprotein substrate - 0.6685 66.85%
CYP3A4 substrate + 0.6330 63.30%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.7176 71.76%
CYP2C9 inhibition - 0.8824 88.24%
CYP2C19 inhibition - 0.8504 85.04%
CYP2D6 inhibition - 0.9226 92.26%
CYP1A2 inhibition - 0.8451 84.51%
CYP2C8 inhibition - 0.6073 60.73%
CYP inhibitory promiscuity - 0.6747 67.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6668 66.68%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9399 93.99%
Skin irritation - 0.6712 67.12%
Skin corrosion - 0.9730 97.30%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7050 70.50%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5976 59.76%
skin sensitisation - 0.5535 55.35%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6879 68.79%
Acute Oral Toxicity (c) III 0.8242 82.42%
Estrogen receptor binding + 0.8522 85.22%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding + 0.6868 68.68%
Glucocorticoid receptor binding + 0.8231 82.31%
Aromatase binding + 0.7836 78.36%
PPAR gamma + 0.6022 60.22%
Honey bee toxicity - 0.8504 85.04%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9638 96.38%

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 95.18% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.79% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.21% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.68% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.64% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.41% 100.00%
CHEMBL2581 P07339 Cathepsin D 90.27% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.26% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.86% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 87.96% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.07% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.86% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.53% 95.38%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.82% 86.00%

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.
Saussurea petrovii

Cross-Links

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PubChem 162957824
LOTUS LTS0144179
wikiData Q104916538