(2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Internal ID | a650cbd4-511b-483e-8531-0e1f9948ff9b |
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 | (2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
SMILES (Canonical) | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)OC5C(C(C(CO5)O)O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O |
SMILES (Isomeric) | C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O |
InChI | InChI=1S/C32H52O11/c1-28(2,39)9-8-24(36)31(5,40)23-7-11-32(41)17-12-19(33)18-13-22(43-27-26(38)25(37)21(35)15-42-27)20(34)14-29(18,3)16(17)6-10-30(23,32)4/h12,16,18,20-27,34-41H,6-11,13-15H2,1-5H3/t16-,18-,20-,21+,22+,23-,24+,25-,26+,27-,29+,30+,31+,32+/m0/s1 |
InChI Key | TWFDWCNWDDFMIA-FTKCGTHVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H52O11 |
Molecular Weight | 612.70 g/mol |
Exact Mass | 612.35096247 g/mol |
Topological Polar Surface Area (TPSA) | 197.00 Ų |
XlogP | -1.10 |
There are no found synonyms. |
![2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/0d05d000-841d-11ee-898d-236e2d5688f6.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 99.46% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.35% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.94% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.26% | 97.09% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 94.44% | 94.78% |
CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.18% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.47% | 96.61% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.96% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.59% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.29% | 97.14% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.28% | 96.77% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.96% | 97.28% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.59% | 91.07% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.44% | 97.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.04% | 86.92% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.02% | 86.33% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.37% | 82.69% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.66% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.46% | 94.45% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.73% | 90.24% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.77% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.73% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.10% | 92.62% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.99% | 89.00% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.83% | 94.23% |
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.
To see more specific details click the taxa you are interested in.
Limnanthes alba |
Limnanthes douglasii |
PubChem | 102064900 |
LOTUS | LTS0217698 |
wikiData | Q105265789 |