(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-5-hydroxy-1-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

Details

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Internal ID 743ca41a-9688-4ebb-9cf4-7bc0af5d16dc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids
IUPAC Name (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-5-hydroxy-1-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(CCCC(C)(C)O)OC)C)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@H](CCCC(C)(C)O)OC)C)O)C)(C)C)O
InChI InChI=1S/C30H54O4/c1-26(2,33)14-9-10-21(34-8)19-11-16-30(7)25(19)20(31)18-23-28(5)15-13-24(32)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1
InChI Key RQLAYFBJTRUEMT-CIUNGYTJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H54O4
Molecular Weight 478.70 g/mol
Exact Mass 478.40221020 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 6.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-5-hydroxy-1-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

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 98.23% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 97.60% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.55% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.22% 82.69%
CHEMBL204 P00734 Thrombin 93.51% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.19% 91.11%
CHEMBL3837 P07711 Cathepsin L 91.05% 96.61%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.63% 96.61%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.31% 95.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.07% 91.03%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.52% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.41% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 88.40% 92.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.48% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.18% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.15% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.11% 98.95%
CHEMBL3045 P05771 Protein kinase C beta 87.02% 97.63%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.90% 89.05%
CHEMBL206 P03372 Estrogen receptor alpha 86.90% 97.64%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.47% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.81% 100.00%
CHEMBL1871 P10275 Androgen Receptor 85.80% 96.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.70% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.93% 92.88%
CHEMBL226 P30542 Adenosine A1 receptor 83.09% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 82.45% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.49% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.48% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.33% 97.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.25% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Panax ginseng

Cross-Links

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PubChem 53319526
NPASS NPC252182
ChEMBL CHEMBL1669121
LOTUS LTS0146290
wikiData Q105243374