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Methyl 5-acetyloxy-6-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate

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 867946f6-6e47-4a58-9502-6d636c3153f4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name methyl 5-acetyloxy-6-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate
SMILES (Canonical) CC(C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)C(CC=C(C)C(=O)OC)OC(=O)C
SMILES (Isomeric) CC(C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)C(CC=C(C)C(=O)OC)OC(=O)C
InChI InChI=1S/C30H42O5/c1-18(28(33)34-6)7-12-27(35-20(3)31)19(2)24-10-11-25-23-9-8-21-17-22(32)13-15-29(21,4)26(23)14-16-30(24,25)5/h7,13,15,17,19,23-27H,8-12,14,16H2,1-6H3
InChI Key CJXWFEZBFQONFN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O5
Molecular Weight 482.60 g/mol
Exact Mass 482.30322444 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.99
H-Bond Acceptor 5
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 Methyl 5-acetyloxy-6-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 - 0.6279 62.79%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7979 79.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8069 80.69%
OATP1B3 inhibitior + 0.8815 88.15%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9859 98.59%
P-glycoprotein inhibitior + 0.8772 87.72%
P-glycoprotein substrate - 0.5622 56.22%
CYP3A4 substrate + 0.7734 77.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9127 91.27%
CYP3A4 inhibition - 0.7995 79.95%
CYP2C9 inhibition - 0.8648 86.48%
CYP2C19 inhibition - 0.8878 88.78%
CYP2D6 inhibition - 0.9604 96.04%
CYP1A2 inhibition - 0.9264 92.64%
CYP2C8 inhibition + 0.5712 57.12%
CYP inhibitory promiscuity - 0.8085 80.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9620 96.20%
Carcinogenicity (trinary) Non-required 0.6452 64.52%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9533 95.33%
Skin irritation + 0.5083 50.83%
Skin corrosion - 0.9742 97.42%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9158 91.58%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5606 56.06%
skin sensitisation - 0.8121 81.21%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8910 89.10%
Acute Oral Toxicity (c) III 0.8357 83.57%
Estrogen receptor binding + 0.8743 87.43%
Androgen receptor binding + 0.8389 83.89%
Thyroid receptor binding + 0.6465 64.65%
Glucocorticoid receptor binding + 0.8545 85.45%
Aromatase binding + 0.7082 70.82%
PPAR gamma + 0.7093 70.93%
Honey bee toxicity - 0.7398 73.98%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9968 99.68%

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 98.65% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.00% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.31% 94.45%
CHEMBL240 Q12809 HERG 96.20% 89.76%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.54% 100.00%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL1871 P10275 Androgen Receptor 92.97% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 92.73% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 92.53% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.55% 97.25%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.89% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.46% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.75% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.73% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.36% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.14% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.68% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.07% 94.33%
CHEMBL255 P29275 Adenosine A2b receptor 83.53% 98.59%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.03% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.61% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.78% 82.69%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.72% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.34% 100.00%
CHEMBL5028 O14672 ADAM10 80.93% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.72% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.72% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.23% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.11% 96.38%

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 72808074
LOTUS LTS0097569
wikiData Q104961866