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[3-(1-Acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] pyridine-3-carboxylate

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 a51da459-7eec-463d-9e7d-857846008d32
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
IUPAC Name [3-(1-acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H49NO7/c1-20(29(18-35(6)33(3,4)44-35)43-32(41)22-9-8-14-37-19-22)25-10-11-26-31-27(12-13-34(25,26)5)36(7)23(16-28(31)40)15-24(39)17-30(36)42-21(2)38/h8-9,14-15,19-20,25-31,40H,10-13,16-18H2,1-7H3
InChI Key AFDRIUQNKOGLSG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H49NO7
Molecular Weight 607.80 g/mol
Exact Mass 607.35090290 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.86
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-(1-Acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] pyridine-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9771 97.71%
Caco-2 - 0.8102 81.02%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7430 74.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior + 0.8842 88.42%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9703 97.03%
P-glycoprotein inhibitior + 0.8234 82.34%
P-glycoprotein substrate + 0.5770 57.70%
CYP3A4 substrate + 0.7305 73.05%
CYP2C9 substrate - 0.6112 61.12%
CYP2D6 substrate - 0.8879 88.79%
CYP3A4 inhibition + 0.7309 73.09%
CYP2C9 inhibition - 0.8089 80.89%
CYP2C19 inhibition - 0.8180 81.80%
CYP2D6 inhibition - 0.9054 90.54%
CYP1A2 inhibition - 0.5574 55.74%
CYP2C8 inhibition + 0.8119 81.19%
CYP inhibitory promiscuity - 0.6805 68.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5460 54.60%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9329 93.29%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8105 81.05%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5877 58.77%
skin sensitisation - 0.8132 81.32%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5944 59.44%
Acute Oral Toxicity (c) III 0.4816 48.16%
Estrogen receptor binding + 0.8155 81.55%
Androgen receptor binding + 0.7505 75.05%
Thyroid receptor binding + 0.5714 57.14%
Glucocorticoid receptor binding + 0.7739 77.39%
Aromatase binding + 0.7563 75.63%
PPAR gamma + 0.7312 73.12%
Honey bee toxicity - 0.7172 71.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5450 54.50%
Fish aquatic toxicity + 0.9786 97.86%

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 97.84% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.14% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.92% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.67% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 93.72% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 93.02% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.46% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.51% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.25% 85.30%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.82% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.20% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.13% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.46% 81.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.97% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.88% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.35% 94.00%
CHEMBL2535 P11166 Glucose transporter 84.51% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.97% 95.89%
CHEMBL5028 O14672 ADAM10 83.89% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.89% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.39% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.34% 85.31%
CHEMBL202 P00374 Dihydrofolate reductase 83.23% 89.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.22% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.50% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.99% 92.62%
CHEMBL1902 P62942 FK506-binding protein 1A 80.56% 97.05%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.17% 93.04%

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.
Petunia integrifolia

Cross-Links

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PubChem 162968637
LOTUS LTS0266588
wikiData Q104911041