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Methyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-3-hydroxy-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 92cccb72-ae2d-49b1-9565-70d2cb6a0e57
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate
SMILES (Canonical) CC(CC(=O)C(C(C)C(=O)OC)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O
SMILES (Isomeric) CC(CC(=O)C(C(C)C(=O)OC)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O
InChI InChI=1S/C31H48O7/c1-16(13-20(32)26(36)17(2)27(37)38-8)19-14-24(35)31(7)18-9-10-22-28(3,4)23(34)11-12-29(22,5)25(18)21(33)15-30(19,31)6/h16-17,19,22-24,26,34-36H,9-15H2,1-8H3
InChI Key FDTJOWCIQUMVQC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O7
Molecular Weight 532.70 g/mol
Exact Mass 532.34000387 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-3-hydroxy-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 - 0.6939 69.39%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8496 84.96%
OATP2B1 inhibitior - 0.7112 71.12%
OATP1B1 inhibitior + 0.8447 84.47%
OATP1B3 inhibitior - 0.3384 33.84%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.7467 74.67%
P-glycoprotein inhibitior + 0.5842 58.42%
P-glycoprotein substrate + 0.5178 51.78%
CYP3A4 substrate + 0.6980 69.80%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
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 + 0.4901 49.01%
CYP inhibitory promiscuity - 0.9075 90.75%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6682 66.82%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9287 92.87%
Skin irritation + 0.6288 62.88%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5084 50.84%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6006 60.06%
skin sensitisation - 0.8432 84.32%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.5579 55.79%
Acute Oral Toxicity (c) I 0.5167 51.67%
Estrogen receptor binding + 0.6583 65.83%
Androgen receptor binding + 0.7295 72.95%
Thyroid receptor binding + 0.5600 56.00%
Glucocorticoid receptor binding + 0.7511 75.11%
Aromatase binding + 0.7099 70.99%
PPAR gamma + 0.5283 52.83%
Honey bee toxicity - 0.7081 70.81%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.69% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.15% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.08% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.58% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.52% 97.09%
CHEMBL240 Q12809 HERG 93.30% 89.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.00% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 91.75% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.98% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 89.83% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 89.15% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.60% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.80% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.68% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.32% 95.56%
CHEMBL5028 O14672 ADAM10 84.13% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.13% 91.19%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.15% 94.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.73% 94.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.67% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.44% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.04% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.98% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.46% 100.00%

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 162815070
LOTUS LTS0191765
wikiData Q103818915