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2,3-Dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,16,17-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 96c171a8-3e78-4c42-a5e4-1a62f30dcccd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name 2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1=CCC2C(C)(C(CCC(C)(C)O)O)O
SMILES (Isomeric) CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1=CCC2C(C)(C(CCC(C)(C)O)O)O
InChI InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,12,17-18,20-23,29-33H,7-11,13-14H2,1-5H3
InChI Key ZYXLMHXQZHELAP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O6
Molecular Weight 462.60 g/mol
Exact Mass 462.29813906 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 6
H-Bond Donor 5
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-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,16,17-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 - 0.5903 59.03%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8310 83.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8942 89.42%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8576 85.76%
P-glycoprotein inhibitior - 0.6327 63.27%
P-glycoprotein substrate + 0.6128 61.28%
CYP3A4 substrate + 0.6914 69.14%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8838 88.38%
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 - 0.5870 58.70%
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 - 0.9522 95.22%
Skin irritation + 0.6543 65.43%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8072 80.72%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5400 54.00%
skin sensitisation - 0.7034 70.34%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8104 81.04%
Acute Oral Toxicity (c) III 0.5365 53.65%
Estrogen receptor binding + 0.8009 80.09%
Androgen receptor binding + 0.6654 66.54%
Thyroid receptor binding + 0.6227 62.27%
Glucocorticoid receptor binding + 0.8268 82.68%
Aromatase binding + 0.7161 71.61%
PPAR gamma - 0.5346 53.46%
Honey bee toxicity - 0.7768 77.68%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
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 98.82% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.33% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.88% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.52% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.72% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.23% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.17% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.09% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.01% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.29% 94.78%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.03% 93.04%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.40% 85.94%
CHEMBL226 P30542 Adenosine A1 receptor 84.11% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.09% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.67% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.66% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.66% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.36% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.94% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 81.07% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.42% 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.
Serratula coronata subsp. coronata
Vitex polygama

Cross-Links

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PubChem 85449058
LOTUS LTS0021618
wikiData Q104202947