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(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1S,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-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 309ce8ae-6baa-40af-a33a-4d686d4b0527
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1S,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical) CC1CC1C(C)CCC(C)C2CCC3C2(CCC4C3C(=O)C=C5C4(CCC(C5)O)C)C
SMILES (Isomeric) C[C@@H]1C[C@@H]1[C@H](C)CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C(=O)C=C5[C@@]4(CC[C@@H](C5)O)C)C
InChI InChI=1S/C29H46O2/c1-17(22-14-19(22)3)6-7-18(2)23-8-9-24-27-25(11-13-29(23,24)5)28(4)12-10-21(30)15-20(28)16-26(27)31/h16-19,21-25,27,30H,6-15H2,1-5H3/t17-,18-,19-,21+,22-,23-,24+,25+,27+,28+,29-/m1/s1
InChI Key MDEVBHGFFDDBHC-XULDMYTQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O2
Molecular Weight 426.70 g/mol
Exact Mass 426.349780706 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 7.80

Synonyms

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RefChem:914412
26,27-cyclo-24,27-dimethyl-3beta-hydroxycholest-5-en-7-one
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-((2R,5R)-5-((1S,2R)-2-methylcyclopropyl)hexan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-7-one

2D Structure

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2D Structure of (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1S,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-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
CHEMBL226 P30542 Adenosine A1 receptor 97.32% 95.93%
CHEMBL2581 P07339 Cathepsin D 96.16% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.69% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.51% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.87% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.18% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.94% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.02% 97.09%
CHEMBL1871 P10275 Androgen Receptor 90.22% 96.43%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.28% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.12% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.85% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.22% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.94% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.06% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.64% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.57% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.63% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 81.56% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.27% 93.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.08% 86.00%

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 101209534
LOTUS LTS0131860
wikiData Q105161669