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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)-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 56ddbb78-f6a8-45db-962c-1db9737f4de8
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)-2-methyl-4-oxoheptanoate
SMILES (Canonical) CC(CC(=O)CC(C)C(=O)OC)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O
SMILES (Isomeric) CC(CC(=O)CC(C)C(=O)OC)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O
InChI InChI=1S/C31H48O6/c1-17(13-19(32)14-18(2)27(36)37-8)21-15-25(35)31(7)20-9-10-23-28(3,4)24(34)11-12-29(23,5)26(20)22(33)16-30(21,31)6/h17-18,21,23-25,34-35H,9-16H2,1-8H3
InChI Key FROUXXYVOAIKFY-UHFFFAOYSA-N
Popularity 1 reference 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 4.10
Atomic LogP (AlogP) 5.04
H-Bond Acceptor 6
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 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)-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 + 0.9931 99.31%
Caco-2 - 0.6488 64.88%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8821 88.21%
OATP2B1 inhibitior - 0.7114 71.14%
OATP1B1 inhibitior + 0.8651 86.51%
OATP1B3 inhibitior - 0.4923 49.23%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.8576 85.76%
P-glycoprotein inhibitior + 0.5718 57.18%
P-glycoprotein substrate - 0.5530 55.30%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7944 79.44%
CYP2C9 inhibition - 0.7956 79.56%
CYP2C19 inhibition - 0.9175 91.75%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.8854 88.54%
CYP2C8 inhibition - 0.5857 58.57%
CYP inhibitory promiscuity - 0.8416 84.16%
UGT catelyzed - 0.5638 56.38%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7114 71.14%
Eye corrosion - 0.9949 99.49%
Eye irritation - 0.9184 91.84%
Skin irritation + 0.5890 58.90%
Skin corrosion - 0.9618 96.18%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4905 49.05%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6279 62.79%
skin sensitisation - 0.7627 76.27%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity + 0.4514 45.14%
Acute Oral Toxicity (c) III 0.5525 55.25%
Estrogen receptor binding + 0.6873 68.73%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding + 0.6077 60.77%
Glucocorticoid receptor binding + 0.7713 77.13%
Aromatase binding + 0.6934 69.34%
PPAR gamma - 0.4876 48.76%
Honey bee toxicity - 0.7246 72.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9961 99.61%

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 97.56% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.47% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.04% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.26% 91.11%
CHEMBL240 Q12809 HERG 95.98% 89.76%
CHEMBL2581 P07339 Cathepsin D 94.89% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.99% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.22% 96.38%
CHEMBL2996 Q05655 Protein kinase C delta 87.07% 97.79%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.45% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.36% 91.07%
CHEMBL5028 O14672 ADAM10 85.22% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.18% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.08% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.72% 94.33%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.20% 94.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.69% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.57% 96.77%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.08% 94.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.56% 92.78%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.54% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.48% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.35% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.21% 95.89%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.94% 92.95%
CHEMBL299 P17252 Protein kinase C alpha 80.43% 98.03%

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 73816119
LOTUS LTS0226443
wikiData Q105000347