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[10,13-Dimethyl-3-oxo-17-[3-(pyridine-3-carbonyloxy)-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-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 468eb2f2-b742-48b0-a485-4c45970fed9b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name [10,13-dimethyl-3-oxo-17-[3-(pyridine-3-carbonyloxy)-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] pyridine-3-carboxylate
SMILES (Canonical) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C5=CN=CC=C5)C)C(CC6(C(O6)(C)C)C)OC(=O)C7=CN=CC=C7
SMILES (Isomeric) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C5=CN=CC=C5)C)C(CC6(C(O6)(C)C)C)OC(=O)C7=CN=CC=C7
InChI InChI=1S/C40H48N2O6/c1-24(33(21-40(6)37(2,3)48-40)47-36(45)26-10-8-18-42-23-26)29-11-12-30-34-31(14-16-39(29,30)5)38(4)15-13-28(43)19-27(38)20-32(34)46-35(44)25-9-7-17-41-22-25/h7-10,13,15,17-19,22-24,29-34H,11-12,14,16,20-21H2,1-6H3
InChI Key OBLJWSXLUWIEPP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H48N2O6
Molecular Weight 652.80 g/mol
Exact Mass 652.35123726 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 7.36
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,13-Dimethyl-3-oxo-17-[3-(pyridine-3-carbonyloxy)-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-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 + 0.9821 98.21%
Caco-2 - 0.8260 82.60%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7893 78.93%
OATP2B1 inhibitior - 0.5707 57.07%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior + 0.8983 89.83%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8712 87.12%
P-glycoprotein substrate + 0.6009 60.09%
CYP3A4 substrate + 0.7283 72.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8986 89.86%
CYP3A4 inhibition + 0.6209 62.09%
CYP2C9 inhibition - 0.7714 77.14%
CYP2C19 inhibition - 0.7694 76.94%
CYP2D6 inhibition - 0.8927 89.27%
CYP1A2 inhibition - 0.5831 58.31%
CYP2C8 inhibition + 0.8647 86.47%
CYP inhibitory promiscuity - 0.5084 50.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5826 58.26%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9240 92.40%
Skin irritation - 0.7208 72.08%
Skin corrosion - 0.9273 92.73%
Ames mutagenesis - 0.5883 58.83%
Human Ether-a-go-go-Related Gene inhibition + 0.8511 85.11%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5676 56.76%
skin sensitisation - 0.8005 80.05%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7543 75.43%
Acute Oral Toxicity (c) III 0.5391 53.91%
Estrogen receptor binding + 0.7940 79.40%
Androgen receptor binding + 0.7665 76.65%
Thyroid receptor binding + 0.6427 64.27%
Glucocorticoid receptor binding + 0.7685 76.85%
Aromatase binding + 0.6592 65.92%
PPAR gamma + 0.7630 76.30%
Honey bee toxicity - 0.7605 76.05%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.9940 99.40%

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
CHEMBL2996 Q05655 Protein kinase C delta 97.52% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.91% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.71% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.93% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.31% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.68% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.35% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.35% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.46% 100.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.81% 81.11%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.10% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.04% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.98% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.36% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.78% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.53% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.39% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.01% 89.00%
CHEMBL2535 P11166 Glucose transporter 84.26% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.17% 92.62%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.99% 85.31%
CHEMBL3524 P56524 Histone deacetylase 4 82.84% 92.97%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.55% 93.04%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.88% 83.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.77% 99.17%
CHEMBL5028 O14672 ADAM10 81.63% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.24% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.57% 95.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.22% 96.67%

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 163018131
LOTUS LTS0145608
wikiData Q105189053