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[1-(3,3-Dimethyloxiran-2-yl)-3-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butyl] 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 b08b6426-d867-4b67-bb38-4925f9ce8e02
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name [1-(3,3-dimethyloxiran-2-yl)-3-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H44O4/c1-17(15-25(32-18(2)30)26-27(3,4)33-26)22-9-10-23-21-8-7-19-16-20(31)11-13-28(19,5)24(21)12-14-29(22,23)6/h16-17,21-26H,7-15H2,1-6H3
InChI Key GQKGDFOPNMTQJF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O4
Molecular Weight 456.70 g/mol
Exact Mass 456.32395988 g/mol
Topological Polar Surface Area (TPSA) 55.90 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.27
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-(3,3-Dimethyloxiran-2-yl)-3-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 - 0.6023 60.23%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7255 72.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8831 88.31%
OATP1B3 inhibitior + 0.8466 84.66%
MATE1 inhibitior + 0.5200 52.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9549 95.49%
P-glycoprotein inhibitior + 0.7737 77.37%
P-glycoprotein substrate - 0.6859 68.59%
CYP3A4 substrate + 0.7706 77.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9003 90.03%
CYP3A4 inhibition - 0.7803 78.03%
CYP2C9 inhibition - 0.7337 73.37%
CYP2C19 inhibition - 0.8023 80.23%
CYP2D6 inhibition - 0.9462 94.62%
CYP1A2 inhibition - 0.7389 73.89%
CYP2C8 inhibition - 0.6252 62.52%
CYP inhibitory promiscuity - 0.7920 79.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6160 61.60%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9514 95.14%
Skin irritation + 0.4914 49.14%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4421 44.21%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.5047 50.47%
skin sensitisation - 0.7437 74.37%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8291 82.91%
Acute Oral Toxicity (c) III 0.5272 52.72%
Estrogen receptor binding + 0.7945 79.45%
Androgen receptor binding + 0.8185 81.85%
Thyroid receptor binding + 0.5979 59.79%
Glucocorticoid receptor binding + 0.8176 81.76%
Aromatase binding + 0.6963 69.63%
PPAR gamma + 0.6251 62.51%
Honey bee toxicity - 0.7117 71.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9964 99.64%

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 98.40% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.05% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.03% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.18% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.63% 100.00%
CHEMBL2581 P07339 Cathepsin D 93.11% 98.95%
CHEMBL1871 P10275 Androgen Receptor 93.09% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.13% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.59% 85.30%
CHEMBL221 P23219 Cyclooxygenase-1 86.54% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.34% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.34% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 86.10% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 85.38% 91.19%
CHEMBL1940 Q13936 Voltage-gated L-type calcium channel alpha-1C subunit 85.32% 86.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.31% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.01% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.33% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.15% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.69% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.15% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.97% 92.62%
CHEMBL4581 P52732 Kinesin-like protein 1 80.29% 93.18%

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.
There are no matching plants.

Cross-Links

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PubChem 72758336
LOTUS LTS0007839
wikiData Q105015436