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[2-Hydroxy-2,3-dimethyl-6-(3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptyl] decanoate

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 bbbf98bc-8e88-40b0-9b30-f80060ab9f20
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name [2-hydroxy-2,3-dimethyl-6-(3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptyl] decanoate
SMILES (Canonical) CCCCCCCCCC(=O)OCC(C)(C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)O
SMILES (Isomeric) CCCCCCCCCC(=O)OCC(C)(C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)O
InChI InChI=1S/C38H68O6/c1-7-8-9-10-11-12-13-14-34(41)44-25-37(6,42)27(3)16-15-26(2)30-17-18-31-29-23-33(40)38(43)24-28(39)19-22-36(38,5)32(29)20-21-35(30,31)4/h26-33,39-40,42-43H,7-25H2,1-6H3
InChI Key JLFRIOJUMJHQAO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H68O6
Molecular Weight 620.90 g/mol
Exact Mass 620.50158988 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 9.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-Hydroxy-2,3-dimethyl-6-(3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptyl] decanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.79% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 98.28% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 97.98% 97.79%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.40% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.65% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.59% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.06% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.00% 85.31%
CHEMBL2581 P07339 Cathepsin D 95.48% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.31% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.20% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.06% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.26% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.04% 100.00%
CHEMBL1871 P10275 Androgen Receptor 92.93% 96.43%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.94% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.93% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 91.20% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.76% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.71% 89.05%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.62% 96.95%
CHEMBL236 P41143 Delta opioid receptor 90.49% 99.35%
CHEMBL240 Q12809 HERG 90.02% 89.76%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.53% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.36% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.92% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 88.05% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.81% 96.47%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 87.48% 99.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.31% 89.34%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.77% 82.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.88% 96.77%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.83% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.22% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.83% 95.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.65% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.84% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.74% 95.50%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.66% 96.25%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.56% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.53% 96.38%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.43% 97.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.92% 91.81%
CHEMBL2514 O95665 Neurotensin receptor 2 82.92% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.82% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.78% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.63% 96.90%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.43% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.06% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.66% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.49% 93.00%
CHEMBL3045 P05771 Protein kinase C beta 81.30% 97.63%
CHEMBL4302 P08183 P-glycoprotein 1 81.03% 92.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.55% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 80.54% 93.31%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.14% 94.78%
CHEMBL238 Q01959 Dopamine transporter 80.10% 95.88%
CHEMBL230 P35354 Cyclooxygenase-2 80.09% 89.63%

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 73837746
LOTUS LTS0043014
wikiData Q105130687