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2,3-Dihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 5a03a7b3-8ef5-4ffb-bac5-acbca335b748
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 2,3-dihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2=CC(=O)C4=CC(C(CC34C)O)O)C
SMILES (Isomeric) CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2=CC(=O)C4=CC(C(CC34C)O)O)C
InChI InChI=1S/C27H42O4/c1-16(7-6-11-25(2,3)31)18-8-9-19-17-13-22(28)21-14-23(29)24(30)15-27(21,5)20(17)10-12-26(18,19)4/h13-14,16,18-20,23-24,29-31H,6-12,15H2,1-5H3
InChI Key NKTPHQGGTBBIOB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O4
Molecular Weight 430.60 g/mol
Exact Mass 430.30830982 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3-Dihydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.5403 54.03%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8310 83.10%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8667 86.67%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8399 83.99%
P-glycoprotein inhibitior - 0.5328 53.28%
P-glycoprotein substrate + 0.6105 61.05%
CYP3A4 substrate + 0.6894 68.94%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8690 86.90%
CYP2C19 inhibition - 0.8364 83.64%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.9278 92.78%
CYP2C8 inhibition - 0.7613 76.13%
CYP inhibitory promiscuity - 0.8761 87.61%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6900 69.00%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9755 97.55%
Skin irritation + 0.6543 65.43%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7120 71.20%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5674 56.74%
skin sensitisation - 0.7034 70.34%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7148 71.48%
Acute Oral Toxicity (c) III 0.5365 53.65%
Estrogen receptor binding + 0.8209 82.09%
Androgen receptor binding + 0.6459 64.59%
Thyroid receptor binding + 0.7395 73.95%
Glucocorticoid receptor binding + 0.8505 85.05%
Aromatase binding + 0.7029 70.29%
PPAR gamma - 0.5431 54.31%
Honey bee toxicity - 0.8836 88.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9934 99.34%

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 99.10% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.36% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.44% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.36% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.61% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.76% 85.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.68% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.04% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.32% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.45% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 88.27% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 87.26% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.92% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.45% 90.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.21% 85.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.58% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.29% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.21% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.13% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.86% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.74% 93.56%
CHEMBL1977 P11473 Vitamin D receptor 84.01% 99.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.93% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.52% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.88% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.29% 93.03%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.19% 94.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73999987
LOTUS LTS0259605
wikiData Q105181087