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(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(Z,2R,3R)-2,3,7-trihydroxy-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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 a098a25c-0cd3-41ee-850f-e1eaf79addf2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(Z,2R,3R)-2,3,7-trihydroxy-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(C)C(=CCO)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
SMILES (Isomeric) CC(C)/C(=C\CO)/C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
InChI InChI=1S/C29H46O7/c1-16(2)17(8-11-30)12-25(34)28(5,35)24-7-10-29(36)19-13-21(31)20-14-22(32)23(33)15-26(20,3)18(19)6-9-27(24,29)4/h8,13,16,18,20,22-25,30,32-36H,6-7,9-12,14-15H2,1-5H3/b17-8-/t18-,20-,22+,23-,24-,25+,26+,27+,28+,29+/m0/s1
InChI Key JHBBUAIBYMEEGM-HIGSQXFKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H46O7
Molecular Weight 506.70 g/mol
Exact Mass 506.32435380 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 1.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(Z,2R,3R)-2,3,7-trihydroxy-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.08% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.98% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.67% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.01% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.10% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.83% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.65% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.21% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.86% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.06% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.08% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.49% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.06% 96.77%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.64% 94.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.05% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.35% 93.99%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.35% 96.90%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.35% 90.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.61% 86.33%
CHEMBL1871 P10275 Androgen Receptor 81.52% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.29% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.02% 95.93%

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 101851584
LOTUS LTS0133213
wikiData Q105127844