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[2,3-Dihydroxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)heptyl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

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 7ef47025-0739-42e7-b661-e50dd1c85b22
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [2,3-dihydroxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)heptyl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H74O7/c1-33(2)13-11-14-34(3)15-12-16-36(18-19-37-31-38(52)20-22-42(37)53)46(56)58-32-51(10,57)45(55)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(54)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-53,55,57H,11-12,14,16-17,19,23-25,27-30,32H2,1-10H3
InChI Key GSUMMBGPXVRPOL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H74O7
Molecular Weight 799.10 g/mol
Exact Mass 798.54345470 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 11.10
Atomic LogP (AlogP) 11.21
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,3-Dihydroxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)heptyl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.8444 84.44%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.9131 91.31%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior + 0.8145 81.45%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8318 83.18%
BSEP inhibitior + 0.9859 98.59%
P-glycoprotein inhibitior + 0.7728 77.28%
P-glycoprotein substrate + 0.7298 72.98%
CYP3A4 substrate + 0.7394 73.94%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8882 88.82%
CYP3A4 inhibition - 0.8245 82.45%
CYP2C9 inhibition - 0.5888 58.88%
CYP2C19 inhibition - 0.6989 69.89%
CYP2D6 inhibition - 0.9205 92.05%
CYP1A2 inhibition + 0.6578 65.78%
CYP2C8 inhibition + 0.8089 80.89%
CYP inhibitory promiscuity - 0.8703 87.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6499 64.99%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9075 90.75%
Skin irritation - 0.5664 56.64%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6883 68.83%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8730 87.30%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6783 67.83%
Acute Oral Toxicity (c) III 0.3689 36.89%
Estrogen receptor binding + 0.8173 81.73%
Androgen receptor binding + 0.7830 78.30%
Thyroid receptor binding + 0.5704 57.04%
Glucocorticoid receptor binding + 0.7626 76.26%
Aromatase binding + 0.6307 63.07%
PPAR gamma + 0.7721 77.21%
Honey bee toxicity - 0.6418 64.18%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.92% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.08% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.72% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.28% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.89% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.91% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.01% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.73% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.43% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 89.28% 91.19%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.84% 95.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.28% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.09% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.89% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.63% 86.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.42% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.31% 95.89%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.22% 96.12%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.81% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 83.81% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.35% 92.62%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.17% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.70% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.59% 93.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.84% 94.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.58% 100.00%
CHEMBL2535 P11166 Glucose transporter 80.50% 98.75%

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 162954004
LOTUS LTS0145036
wikiData Q104167455