1,2,4a,6a,6b,8a,9,9,12a-nonamethyl-3,4,5,6,6a,7,8,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-2,10-diol

Details

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Internal ID c8c5cb7e-5e88-4460-9dfe-5658c59ffec4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1,2,4a,6a,6b,8a,9,9,12a-nonamethyl-3,4,5,6,6a,7,8,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-2,10-diol
SMILES (Canonical) CC1C2C3CCC4C5(CCC(C(C5(CCC4(C3(CCC2(CCC1(C)O)C)C)C)C)(C)C)O)C
SMILES (Isomeric) CC1C2C3CCC4C5(CCC(C(C5(CCC4(C3(CCC2(CCC1(C)O)C)C)C)C)(C)C)O)C
InChI InChI=1S/C31H54O2/c1-20-24-21-10-11-22-28(6,27(21,5)16-14-26(24,4)15-18-30(20,8)33)17-19-31(9)25(2,3)23(32)12-13-29(22,31)7/h20-24,32-33H,10-19H2,1-9H3
InChI Key YTXBUMDWPQREKF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H54O2
Molecular Weight 458.80 g/mol
Exact Mass 458.412380961 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.61
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 1,2,4a,6a,6b,8a,9,9,12a-nonamethyl-3,4,5,6,6a,7,8,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-2,10-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 - 0.5619 56.19%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6224 62.24%
OATP2B1 inhibitior - 0.5827 58.27%
OATP1B1 inhibitior + 0.9239 92.39%
OATP1B3 inhibitior + 0.9703 97.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6392 63.92%
P-glycoprotein inhibitior - 0.7570 75.70%
P-glycoprotein substrate - 0.7197 71.97%
CYP3A4 substrate + 0.6460 64.60%
CYP2C9 substrate - 0.5641 56.41%
CYP2D6 substrate - 0.7203 72.03%
CYP3A4 inhibition - 0.8949 89.49%
CYP2C9 inhibition - 0.8823 88.23%
CYP2C19 inhibition - 0.8620 86.20%
CYP2D6 inhibition - 0.9677 96.77%
CYP1A2 inhibition + 0.5070 50.70%
CYP2C8 inhibition - 0.7245 72.45%
CYP inhibitory promiscuity - 0.9204 92.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6638 66.38%
Eye corrosion - 0.9720 97.20%
Eye irritation - 0.8775 87.75%
Skin irritation + 0.5320 53.20%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5109 51.09%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.6941 69.41%
skin sensitisation + 0.5806 58.06%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.8818 88.18%
Estrogen receptor binding + 0.8327 83.27%
Androgen receptor binding + 0.7207 72.07%
Thyroid receptor binding + 0.6406 64.06%
Glucocorticoid receptor binding + 0.7819 78.19%
Aromatase binding + 0.7379 73.79%
PPAR gamma + 0.5602 56.02%
Honey bee toxicity - 0.7712 77.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9452 94.52%

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 94.73% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.91% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.09% 97.09%
CHEMBL206 P03372 Estrogen receptor alpha 91.46% 97.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.75% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.99% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.72% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.42% 95.58%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.55% 99.18%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.26% 98.99%
CHEMBL259 P32245 Melanocortin receptor 4 84.77% 95.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.69% 95.89%
CHEMBL204 P00734 Thrombin 84.24% 96.01%
CHEMBL233 P35372 Mu opioid receptor 83.60% 97.93%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.28% 94.78%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.67% 93.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.44% 91.03%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.41% 86.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.14% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.94% 82.69%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.32% 100.00%

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 162855696
LOTUS LTS0273427
wikiData Q105362377