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butyl 4-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

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 6307c29e-ed85-404e-bd6a-09e8d81c5dad
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name butyl 4-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILES (Canonical) CCCCOC(=O)CCC(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O
SMILES (Isomeric) CCCCOC(=O)CCC(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O
InChI InChI=1S/C31H48O6/c1-8-9-14-37-25(36)11-10-18(2)19-15-24(35)31(7)27-20(32)16-22-28(3,4)23(34)12-13-29(22,5)26(27)21(33)17-30(19,31)6/h18-20,22,24,32,35H,8-17H2,1-7H3
InChI Key BNIRNFGPJVLFAH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O6
Molecular Weight 516.70 g/mol
Exact Mass 516.34508925 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of butyl 4-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 - 0.6374 63.74%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8757 87.57%
OATP2B1 inhibitior - 0.5682 56.82%
OATP1B1 inhibitior + 0.8223 82.23%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5635 56.35%
BSEP inhibitior + 0.9008 90.08%
P-glycoprotein inhibitior + 0.6451 64.51%
P-glycoprotein substrate + 0.5723 57.23%
CYP3A4 substrate + 0.7029 70.29%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7291 72.91%
CYP2C9 inhibition - 0.8724 87.24%
CYP2C19 inhibition - 0.9468 94.68%
CYP2D6 inhibition - 0.8824 88.24%
CYP1A2 inhibition - 0.9129 91.29%
CYP2C8 inhibition + 0.6137 61.37%
CYP inhibitory promiscuity - 0.7062 70.62%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6619 66.19%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9202 92.02%
Skin irritation + 0.7101 71.01%
Skin corrosion - 0.9646 96.46%
Ames mutagenesis - 0.7037 70.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4703 47.03%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7834 78.34%
skin sensitisation - 0.8451 84.51%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7617 76.17%
Acute Oral Toxicity (c) III 0.8113 81.13%
Estrogen receptor binding + 0.6955 69.55%
Androgen receptor binding + 0.7239 72.39%
Thyroid receptor binding + 0.5228 52.28%
Glucocorticoid receptor binding + 0.8060 80.60%
Aromatase binding + 0.7161 71.61%
PPAR gamma + 0.5181 51.81%
Honey bee toxicity - 0.7426 74.26%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL299 P17252 Protein kinase C alpha 98.43% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 98.16% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL240 Q12809 HERG 96.38% 89.76%
CHEMBL221 P23219 Cyclooxygenase-1 96.18% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.16% 98.95%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 94.28% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.97% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.88% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.77% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.76% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.33% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.20% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 90.51% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.20% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.20% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.29% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.48% 99.23%
CHEMBL202 P00374 Dihydrofolate reductase 87.95% 89.92%
CHEMBL1907 P15144 Aminopeptidase N 87.78% 93.31%
CHEMBL230 P35354 Cyclooxygenase-2 85.69% 89.63%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.78% 97.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.03% 91.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.86% 91.24%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.59% 88.84%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.18% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.24% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.12% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.20% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.14% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.12% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.11% 98.33%

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 78112777
LOTUS LTS0273201
wikiData Q103816875