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17-[4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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 67dc3465-dcf4-495f-bf19-95edc1f1fc80
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives
IUPAC Name 17-[4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46O4/c1-17(15-25(31)29(18(2)33-29)26(3,4)32)22-9-10-23-21-8-7-19-16-20(30)11-13-27(19,5)24(21)12-14-28(22,23)6/h10,17-20,22,25,30-32H,7-9,11-16H2,1-6H3
InChI Key CVRIDWJAMQLKSY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O4
Molecular Weight 458.70 g/mol
Exact Mass 458.33960994 g/mol
Topological Polar Surface Area (TPSA) 73.20 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.31
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 17-[4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-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 + 0.9802 98.02%
Caco-2 + 0.4929 49.29%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5442 54.42%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8248 82.48%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7564 75.64%
BSEP inhibitior + 0.6784 67.84%
P-glycoprotein inhibitior - 0.5476 54.76%
P-glycoprotein substrate + 0.6505 65.05%
CYP3A4 substrate + 0.6715 67.15%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.7853 78.53%
CYP3A4 inhibition - 0.7642 76.42%
CYP2C9 inhibition - 0.7527 75.27%
CYP2C19 inhibition - 0.7367 73.67%
CYP2D6 inhibition - 0.9297 92.97%
CYP1A2 inhibition - 0.8037 80.37%
CYP2C8 inhibition + 0.5970 59.70%
CYP inhibitory promiscuity - 0.7334 73.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6107 61.07%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9563 95.63%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.6508 65.08%
Human Ether-a-go-go-Related Gene inhibition - 0.5299 52.99%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5689 56.89%
skin sensitisation - 0.7771 77.71%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6974 69.74%
Acute Oral Toxicity (c) I 0.4149 41.49%
Estrogen receptor binding + 0.8019 80.19%
Androgen receptor binding + 0.6941 69.41%
Thyroid receptor binding + 0.6877 68.77%
Glucocorticoid receptor binding + 0.8565 85.65%
Aromatase binding + 0.6471 64.71%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7348 73.48%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9715 97.15%

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 99.48% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.87% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.79% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.38% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.82% 90.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.10% 92.88%
CHEMBL2996 Q05655 Protein kinase C delta 90.65% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.24% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.27% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.33% 100.00%
CHEMBL1871 P10275 Androgen Receptor 86.25% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.19% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.07% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.87% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.08% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.91% 89.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.40% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.83% 96.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.42% 93.04%
CHEMBL259 P32245 Melanocortin receptor 4 81.75% 95.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.70% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.23% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.44% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.38% 91.03%

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.
Vernonia colorata

Cross-Links

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PubChem 72826498
LOTUS LTS0179855
wikiData Q104970954