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Methyl 6-[3,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[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 29f7b145-3df1-425a-b50f-90018af155f1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 6-[3,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H48O7/c1-17(12-19(33)13-18(2)27(37)38-7)21-14-25(36)31(6)20-8-9-23-28(3,11-10-24(35)29(23,4)16-32)26(20)22(34)15-30(21,31)5/h17-18,21,23-25,32,35-36H,8-16H2,1-7H3
InChI Key QCVRSGNBFSDECT-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 3.50
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

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-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[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 + 0.9804 98.04%
Caco-2 - 0.7159 71.59%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8372 83.72%
OATP2B1 inhibitior - 0.5653 56.53%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.8331 83.31%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5803 58.03%
BSEP inhibitior + 0.8775 87.75%
P-glycoprotein inhibitior + 0.6039 60.39%
P-glycoprotein substrate + 0.5452 54.52%
CYP3A4 substrate + 0.7105 71.05%
CYP2C9 substrate - 0.7976 79.76%
CYP2D6 substrate - 0.9044 90.44%
CYP3A4 inhibition - 0.8566 85.66%
CYP2C9 inhibition - 0.8513 85.13%
CYP2C19 inhibition - 0.9107 91.07%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.8621 86.21%
CYP2C8 inhibition + 0.4685 46.85%
CYP inhibitory promiscuity - 0.8842 88.42%
UGT catelyzed - 0.5638 56.38%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7282 72.82%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9211 92.11%
Skin irritation + 0.5579 55.79%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6440 64.40%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6051 60.51%
skin sensitisation - 0.9373 93.73%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6441 64.41%
Acute Oral Toxicity (c) III 0.5880 58.80%
Estrogen receptor binding + 0.7048 70.48%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding + 0.5585 55.85%
Glucocorticoid receptor binding + 0.7483 74.83%
Aromatase binding + 0.6571 65.71%
PPAR gamma - 0.4933 49.33%
Honey bee toxicity - 0.7154 71.54%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9834 98.34%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.35% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.93% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.88% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.55% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.34% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 91.17% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 89.07% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.57% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.21% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.01% 93.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.93% 94.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.60% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.44% 96.38%
CHEMBL5028 O14672 ADAM10 86.13% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.95% 95.56%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.93% 92.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.60% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.39% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.88% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.69% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.88% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.81% 92.62%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.81% 92.78%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.37% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.13% 96.77%

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 163090656
LOTUS LTS0216597
wikiData Q105218622