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

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 a87ed026-8af2-428d-aa65-f309a7911af8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [6-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptan-2-yl] 3-hydroxybutanoate
SMILES (Canonical) CC(CCCC(C)(C)OC(=O)CC(C)O)C1CCC2C1(CCC3C2=CC(=O)C4=CC(C(CC34C)O)O)C
SMILES (Isomeric) CC(CCCC(C)(C)OC(=O)CC(C)O)C1CCC2C1(CCC3C2=CC(=O)C4=CC(C(CC34C)O)O)C
InChI InChI=1S/C31H48O6/c1-18(8-7-12-29(3,4)37-28(36)14-19(2)32)21-9-10-22-20-15-25(33)24-16-26(34)27(35)17-31(24,6)23(20)11-13-30(21,22)5/h15-16,18-19,21-23,26-27,32,34-35H,7-14,17H2,1-6H3
InChI Key HVGPOQMKFKPULV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O6
Molecular Weight 516.70 g/mol
Exact Mass 516.34508925 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.6861 68.61%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8600 86.00%
OATP2B1 inhibitior - 0.7131 71.31%
OATP1B1 inhibitior + 0.8416 84.16%
OATP1B3 inhibitior - 0.2811 28.11%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7282 72.82%
BSEP inhibitior + 0.8656 86.56%
P-glycoprotein inhibitior + 0.6408 64.08%
P-glycoprotein substrate + 0.7061 70.61%
CYP3A4 substrate + 0.7114 71.14%
CYP2C9 substrate - 0.7791 77.91%
CYP2D6 substrate - 0.8980 89.80%
CYP3A4 inhibition - 0.7719 77.19%
CYP2C9 inhibition - 0.7617 76.17%
CYP2C19 inhibition - 0.8595 85.95%
CYP2D6 inhibition - 0.9615 96.15%
CYP1A2 inhibition - 0.8926 89.26%
CYP2C8 inhibition - 0.5818 58.18%
CYP inhibitory promiscuity - 0.9537 95.37%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6591 65.91%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9530 95.30%
Skin irritation + 0.5997 59.97%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6653 66.53%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6424 64.24%
skin sensitisation - 0.7984 79.84%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5805 58.05%
Acute Oral Toxicity (c) I 0.5181 51.81%
Estrogen receptor binding + 0.7339 73.39%
Androgen receptor binding + 0.6922 69.22%
Thyroid receptor binding + 0.5543 55.43%
Glucocorticoid receptor binding + 0.8101 81.01%
Aromatase binding + 0.7337 73.37%
PPAR gamma + 0.5243 52.43%
Honey bee toxicity - 0.8300 83.00%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9970 99.70%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.65% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.48% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.14% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.63% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.18% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.12% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.72% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.74% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.21% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.80% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.72% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.53% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.14% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.96% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.47% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.66% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.53% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.35% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.47% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.29% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.95% 85.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.08% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.47% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.40% 93.03%
CHEMBL5255 O00206 Toll-like receptor 4 80.20% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.09% 94.33%

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 73999986
LOTUS LTS0062689
wikiData Q105034247