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[3-(7-Hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-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 c26d4fac-3290-43af-a32e-c609b88b988c
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 [3-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] pyridine-3-carboxylate
SMILES (Canonical) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)O)C)C(CC5(C(O5)(C)C)C)OC(=O)C6=CN=CC=C6
SMILES (Isomeric) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)O)C)C(CC5(C(O5)(C)C)C)OC(=O)C6=CN=CC=C6
InChI InChI=1S/C34H45NO5/c1-20(28(18-34(6)31(2,3)40-34)39-30(38)21-8-7-15-35-19-21)24-9-10-25-29-26(12-14-33(24,25)5)32(4)13-11-23(36)16-22(32)17-27(29)37/h7-8,11,13,15-16,19-20,24-29,37H,9-10,12,14,17-18H2,1-6H3
InChI Key MDUKOTUMOLLGQF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H45NO5
Molecular Weight 547.70 g/mol
Exact Mass 547.32977354 g/mol
Topological Polar Surface Area (TPSA) 89.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.10
H-Bond Acceptor 6
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 [3-(7-Hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-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 + 0.9771 97.71%
Caco-2 - 0.7486 74.86%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7430 74.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8189 81.89%
OATP1B3 inhibitior + 0.8842 88.42%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9928 99.28%
P-glycoprotein inhibitior + 0.8217 82.17%
P-glycoprotein substrate + 0.5423 54.23%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition + 0.7309 73.09%
CYP2C9 inhibition - 0.8089 80.89%
CYP2C19 inhibition - 0.8180 81.80%
CYP2D6 inhibition - 0.9054 90.54%
CYP1A2 inhibition - 0.5574 55.74%
CYP2C8 inhibition + 0.8614 86.14%
CYP inhibitory promiscuity - 0.6805 68.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5460 54.60%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9440 94.40%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.5527 55.27%
Human Ether-a-go-go-Related Gene inhibition + 0.8551 85.51%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5700 57.00%
skin sensitisation - 0.8132 81.32%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7982 79.82%
Acute Oral Toxicity (c) III 0.4816 48.16%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.7780 77.80%
Thyroid receptor binding + 0.6143 61.43%
Glucocorticoid receptor binding + 0.8005 80.05%
Aromatase binding + 0.7653 76.53%
PPAR gamma + 0.6849 68.49%
Honey bee toxicity - 0.7912 79.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5150 51.50%
Fish aquatic toxicity + 0.9786 97.86%

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 96.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.68% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.37% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 94.91% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.78% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.44% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 94.11% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.43% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.28% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.72% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.80% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.75% 90.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.91% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.68% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.62% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.51% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.21% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.61% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.23% 97.25%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.57% 81.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.43% 85.30%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.36% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.70% 95.71%
CHEMBL2535 P11166 Glucose transporter 82.18% 98.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.02% 97.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.03% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.89% 98.75%
CHEMBL5028 O14672 ADAM10 80.36% 97.50%

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 162887762
LOTUS LTS0248372
wikiData Q105161960