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(3S,8R,9S,10R,12R,13S,14S,16S,17R)-17-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

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 76895ec4-5132-43de-a80b-3e2683a5160e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name (3S,8R,9S,10R,12R,13S,14S,16S,17R)-17-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
SMILES (Canonical) CC(=C)C(CCC(C)(C1C(CC2C1(C(CC3C2CC=C4C3(CCC(C4)O)C)O)C)O)O)O
SMILES (Isomeric) CC(=C)[C@@H](CC[C@@](C)([C@H]1[C@H](C[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)O
InChI InChI=1S/C27H44O5/c1-15(2)21(29)9-11-26(4,32)24-22(30)13-20-18-7-6-16-12-17(28)8-10-25(16,3)19(18)14-23(31)27(20,24)5/h6,17-24,28-32H,1,7-14H2,2-5H3/t17-,18+,19-,20-,21+,22-,23+,24+,25-,26-,27+/m0/s1
InChI Key TZTGOBMMJYACMK-GHFCGKPZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O5
Molecular Weight 448.60 g/mol
Exact Mass 448.31887450 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 3.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,8R,9S,10R,12R,13S,14S,16S,17R)-17-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.55% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.99% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.41% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.31% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.83% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 91.43% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.03% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.99% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.46% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.95% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.52% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.38% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.24% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.15% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.10% 89.05%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.96% 96.95%
CHEMBL1871 P10275 Androgen Receptor 82.68% 96.43%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.51% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.55% 89.00%
CHEMBL238 Q01959 Dopamine transporter 80.22% 95.88%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.22% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.09% 86.33%

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 163011555
LOTUS LTS0072532
wikiData Q105268384