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Methyl 3-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate

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 758b3556-fa61-469b-a4a9-5dece351ffca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 3-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate
SMILES (Canonical) CC(CC(=O)C(C(C)C(=O)OC)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C
SMILES (Isomeric) CC(CC(=O)C(C(C)C(=O)OC)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C
InChI InChI=1S/C31H44O8/c1-15(11-19(33)26(37)16(2)27(38)39-8)17-12-23(36)31(7)25-18(32)13-21-28(3,4)22(35)9-10-29(21,5)24(25)20(34)14-30(17,31)6/h15-17,21-22,26,35,37H,9-14H2,1-8H3
InChI Key KSJXBRQBEVKVDR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O8
Molecular Weight 544.70 g/mol
Exact Mass 544.30361836 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.40
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 - 0.7284 72.84%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8496 84.96%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8622 86.22%
OATP1B3 inhibitior - 0.3384 33.84%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.8789 87.89%
P-glycoprotein inhibitior + 0.6825 68.25%
P-glycoprotein substrate + 0.5214 52.14%
CYP3A4 substrate + 0.6801 68.01%
CYP2C9 substrate - 0.7829 78.29%
CYP2D6 substrate - 0.8897 88.97%
CYP3A4 inhibition - 0.7684 76.84%
CYP2C9 inhibition - 0.7215 72.15%
CYP2C19 inhibition - 0.7788 77.88%
CYP2D6 inhibition - 0.9551 95.51%
CYP1A2 inhibition - 0.8253 82.53%
CYP2C8 inhibition + 0.4866 48.66%
CYP inhibitory promiscuity - 0.9075 90.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6682 66.82%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9270 92.70%
Skin irritation + 0.6288 62.88%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3822 38.22%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6290 62.90%
skin sensitisation - 0.8432 84.32%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6683 66.83%
Acute Oral Toxicity (c) I 0.5167 51.67%
Estrogen receptor binding + 0.6627 66.27%
Androgen receptor binding + 0.6937 69.37%
Thyroid receptor binding + 0.5930 59.30%
Glucocorticoid receptor binding + 0.7786 77.86%
Aromatase binding + 0.7324 73.24%
PPAR gamma + 0.5968 59.68%
Honey bee toxicity - 0.7081 70.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9939 99.39%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.13% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.02% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.91% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.29% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 91.06% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.76% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 89.54% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 89.22% 97.79%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.56% 85.30%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.27% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.70% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 84.56% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 84.33% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.21% 92.62%
CHEMBL240 Q12809 HERG 82.40% 89.76%
CHEMBL5028 O14672 ADAM10 81.75% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.73% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.29% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.13% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.75% 97.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.51% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.20% 90.71%

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 162815072
LOTUS LTS0179709
wikiData Q104170571