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[17-[3-Acetyloxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

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 b656f256-21b0-4f42-ba83-616956f8868f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name [17-[3-acetyloxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILES (Canonical) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C)C)C(CC5(C(O5)(C)C)C)OC(=O)C
SMILES (Isomeric) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C)C)C(CC5(C(O5)(C)C)C)OC(=O)C
InChI InChI=1S/C32H46O6/c1-18(27(37-20(3)34)17-32(8)29(4,5)38-32)23-9-10-24-28-25(12-14-31(23,24)7)30(6)13-11-22(35)15-21(30)16-26(28)36-19(2)33/h11,13,15,18,23-28H,9-10,12,14,16-17H2,1-8H3
InChI Key XCSBPCUQANGXSM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O6
Molecular Weight 526.70 g/mol
Exact Mass 526.32943918 g/mol
Topological Polar Surface Area (TPSA) 82.20 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.98
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-[3-Acetyloxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 - 0.7128 71.28%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7275 72.75%
OATP2B1 inhibitior - 0.8647 86.47%
OATP1B1 inhibitior + 0.8171 81.71%
OATP1B3 inhibitior + 0.8509 85.09%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9578 95.78%
P-glycoprotein inhibitior + 0.8615 86.15%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9038 90.38%
CYP3A4 inhibition - 0.7565 75.65%
CYP2C9 inhibition - 0.7071 70.71%
CYP2C19 inhibition - 0.7962 79.62%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.7086 70.86%
CYP2C8 inhibition + 0.6785 67.85%
CYP inhibitory promiscuity - 0.7635 76.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6352 63.52%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9336 93.36%
Skin irritation - 0.5162 51.62%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.5027 50.27%
Human Ether-a-go-go-Related Gene inhibition + 0.8274 82.74%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.5041 50.41%
skin sensitisation - 0.7091 70.91%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6141 61.41%
Acute Oral Toxicity (c) III 0.5959 59.59%
Estrogen receptor binding + 0.8065 80.65%
Androgen receptor binding + 0.7891 78.91%
Thyroid receptor binding + 0.5795 57.95%
Glucocorticoid receptor binding + 0.8159 81.59%
Aromatase binding + 0.7321 73.21%
PPAR gamma + 0.6975 69.75%
Honey bee toxicity - 0.7280 72.80%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5250 52.50%
Fish aquatic toxicity + 0.9973 99.73%

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 98.08% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.09% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.69% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.89% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.70% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 91.45% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.09% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.05% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.03% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 87.83% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.57% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.65% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 86.40% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.21% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.53% 97.28%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.41% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.00% 95.89%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 84.98% 92.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.42% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.95% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.34% 92.62%
CHEMBL255 P29275 Adenosine A2b receptor 80.94% 98.59%
CHEMBL5028 O14672 ADAM10 80.65% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 80.62% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.20% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.01% 99.17%

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 163027997
LOTUS LTS0258809
wikiData Q105325383