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[17-[3-Acetyloxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-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 a6e3fcd3-7a23-4518-8742-0529ff0d7d02
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 [17-[3-acetyloxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILES (Canonical) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)O)C)C(CC5(C(O5)(C)C)C)OC(=O)C
SMILES (Isomeric) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)O)C)C(CC5(C(O5)(C)C)C)OC(=O)C
InChI InChI=1S/C32H48O7/c1-17(26(37-18(2)33)16-31(7)29(4,5)39-31)22-9-10-23-28-24(11-12-30(22,23)6)32(8)20(14-25(28)36)13-21(35)15-27(32)38-19(3)34/h13,17,22-28,36H,9-12,14-16H2,1-8H3
InChI Key GTXXZRMLCDLORZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O7
Molecular Weight 544.70 g/mol
Exact Mass 544.34000387 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.17
H-Bond Acceptor 7
H-Bond Donor 1
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]-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-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 + 0.9873 98.73%
Caco-2 - 0.7313 73.13%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7539 75.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8185 81.85%
OATP1B3 inhibitior + 0.8748 87.48%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8390 83.90%
P-glycoprotein inhibitior + 0.8068 80.68%
P-glycoprotein substrate - 0.5115 51.15%
CYP3A4 substrate + 0.7359 73.59%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8953 89.53%
CYP3A4 inhibition - 0.5536 55.36%
CYP2C9 inhibition - 0.7436 74.36%
CYP2C19 inhibition - 0.8579 85.79%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.6981 69.81%
CYP2C8 inhibition + 0.5834 58.34%
CYP inhibitory promiscuity - 0.8559 85.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6316 63.16%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9398 93.98%
Skin irritation + 0.6080 60.80%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6707 67.07%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5825 58.25%
skin sensitisation - 0.7794 77.94%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5557 55.57%
Acute Oral Toxicity (c) I 0.4192 41.92%
Estrogen receptor binding + 0.7720 77.20%
Androgen receptor binding + 0.7661 76.61%
Thyroid receptor binding + 0.5294 52.94%
Glucocorticoid receptor binding + 0.7808 78.08%
Aromatase binding + 0.7561 75.61%
PPAR gamma + 0.7335 73.35%
Honey bee toxicity - 0.6986 69.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5350 53.50%
Fish aquatic toxicity + 0.9945 99.45%

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 98.63% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.52% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.30% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.42% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.74% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.70% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.64% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.98% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.98% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.38% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.89% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.50% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.48% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.23% 91.07%
CHEMBL5028 O14672 ADAM10 82.66% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.66% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.49% 95.71%

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 163079775
LOTUS LTS0180583
wikiData Q105019618