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[1,2-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)heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-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 b68d4128-7edb-4360-8bdd-839b36fc68ed
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [1,2-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)heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate
SMILES (Canonical) CC(CCC(C(C)(CO)O)OC(=O)C(=CCC1=C(C=CC(=C1)O)O)CCC=C(C)CCC=C(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
SMILES (Isomeric) CC(CCC(C(C)(CO)O)OC(=O)C(=CCC1=C(C=CC(=C1)O)O)CCC=C(C)CCC=C(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
InChI InChI=1S/C51H74O8/c1-33(12-10-14-34(2)31-52)13-11-15-36(17-18-37-30-38(54)19-21-42(37)55)46(57)59-45(51(9,58)32-53)23-16-35(3)39-24-28-50(8)41-20-22-43-47(4,5)44(56)26-27-48(43,6)40(41)25-29-49(39,50)7/h13-14,17,19-21,25,30,35,39,43,45,52-55,58H,10-12,15-16,18,22-24,26-29,31-32H2,1-9H3
InChI Key XESIYWREAFIQIZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H74O8
Molecular Weight 815.10 g/mol
Exact Mass 814.53836931 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 9.90
Atomic LogP (AlogP) 10.18
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1,2-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)heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-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 + 0.9883 98.83%
Caco-2 - 0.8466 84.66%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.9016 90.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8243 82.43%
OATP1B3 inhibitior - 0.2336 23.36%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior + 0.9919 99.19%
P-glycoprotein inhibitior + 0.7729 77.29%
P-glycoprotein substrate + 0.7477 74.77%
CYP3A4 substrate + 0.7398 73.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8967 89.67%
CYP3A4 inhibition - 0.7877 78.77%
CYP2C9 inhibition - 0.6869 68.69%
CYP2C19 inhibition - 0.7434 74.34%
CYP2D6 inhibition - 0.9251 92.51%
CYP1A2 inhibition - 0.5058 50.58%
CYP2C8 inhibition + 0.8090 80.90%
CYP inhibitory promiscuity - 0.9012 90.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6478 64.78%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.6256 62.56%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.7224 72.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4004 40.04%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8843 88.43%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.4735 47.35%
Acute Oral Toxicity (c) III 0.5324 53.24%
Estrogen receptor binding + 0.8202 82.02%
Androgen receptor binding + 0.7751 77.51%
Thyroid receptor binding + 0.5786 57.86%
Glucocorticoid receptor binding + 0.7677 76.77%
Aromatase binding + 0.6429 64.29%
PPAR gamma + 0.7936 79.36%
Honey bee toxicity - 0.6526 65.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
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 99.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.06% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.86% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.38% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.13% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.38% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.41% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.36% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.98% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.95% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.52% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.56% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.91% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 87.69% 97.79%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.60% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.40% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.21% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.56% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.56% 94.75%
CHEMBL2535 P11166 Glucose transporter 84.20% 98.75%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.87% 85.00%
CHEMBL268 P43235 Cathepsin K 82.75% 96.85%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.73% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.63% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.58% 99.23%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.19% 94.97%

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 74932186
LOTUS LTS0209902
wikiData Q105326587