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

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 87556493-5e69-45a8-90a5-1f4fdc17880f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 6-hydroxy-2-methyl-4-oxo-6-(3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H48O8/c1-16(26(37)39-8)11-17(32)14-30(6,38)21-13-23(36)31(7)25-18(33)12-20-27(2,3)22(35)9-10-28(20,4)24(25)19(34)15-29(21,31)5/h16,18,20-23,33,35-36,38H,9-15H2,1-8H3
InChI Key BLDXOUBREONOQF-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O8
Molecular Weight 548.70 g/mol
Exact Mass 548.33491849 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 - 0.7150 71.50%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8636 86.36%
OATP2B1 inhibitior - 0.5680 56.80%
OATP1B1 inhibitior + 0.8858 88.58%
OATP1B3 inhibitior - 0.3990 39.90%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.6963 69.63%
P-glycoprotein inhibitior + 0.5991 59.91%
P-glycoprotein substrate + 0.5461 54.61%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.9105 91.05%
CYP3A4 inhibition - 0.8043 80.43%
CYP2C9 inhibition - 0.7624 76.24%
CYP2C19 inhibition - 0.8701 87.01%
CYP2D6 inhibition - 0.9613 96.13%
CYP1A2 inhibition - 0.8268 82.68%
CYP2C8 inhibition + 0.5601 56.01%
CYP inhibitory promiscuity - 0.8767 87.67%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6685 66.85%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9184 91.84%
Skin irritation + 0.5891 58.91%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4946 49.46%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6342 63.42%
skin sensitisation - 0.8085 80.85%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6240 62.40%
Acute Oral Toxicity (c) I 0.5731 57.31%
Estrogen receptor binding + 0.6584 65.84%
Androgen receptor binding + 0.6930 69.30%
Thyroid receptor binding + 0.5731 57.31%
Glucocorticoid receptor binding + 0.7219 72.19%
Aromatase binding + 0.7066 70.66%
PPAR gamma + 0.5599 55.99%
Honey bee toxicity - 0.6883 68.83%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9956 99.56%

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 97.38% 96.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 95.90% 88.84%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.28% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.77% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.04% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.65% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.31% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.99% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.93% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.41% 96.77%
CHEMBL299 P17252 Protein kinase C alpha 88.86% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.71% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 88.32% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 88.12% 91.19%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 87.35% 92.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.30% 94.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.98% 96.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.92% 91.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.75% 90.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.71% 85.31%
CHEMBL5028 O14672 ADAM10 83.48% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.32% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.23% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.04% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.68% 91.24%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.23% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.05% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.61% 94.75%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.44% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.23% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.98% 97.14%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.56% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.25% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162871602
LOTUS LTS0154060
wikiData Q104937934