(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Internal ID | 4f1d3aa1-d682-4d95-8cf9-402b2f45d51b |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-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)O)O)C)C1(CCC2C(C)(C(CC(C(C)(C)O)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)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](C[C@@H](C(C)(C)O)O)O)O)O |
InChI | InChI=1S/C27H44O8/c1-23(2,33)21(31)12-22(32)26(5,34)20-7-9-27(35)15-10-17(28)16-11-18(29)19(30)13-24(16,3)14(15)6-8-25(20,27)4/h10,14,16,18-22,29-35H,6-9,11-13H2,1-5H3/t14-,16-,18+,19-,20-,21-,22+,24+,25+,26+,27+/m0/s1 |
InChI Key | NXKBQUXBPMOHPK-MLXSIWSOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H44O8 |
Molecular Weight | 496.60 g/mol |
Exact Mass | 496.30361836 g/mol |
Topological Polar Surface Area (TPSA) | 159.00 Ų |
XlogP | -0.50 |
There are no found synonyms. |
![2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-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)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-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/a82be2d0-8434-11ee-ab95-65523d0309ef.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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.47% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.73% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.52% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.04% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.73% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.80% | 96.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.80% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.95% | 95.56% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.23% | 96.61% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.35% | 94.78% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.31% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.09% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.02% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.58% | 97.14% |
CHEMBL1871 | P10275 | Androgen Receptor | 84.55% | 96.43% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.10% | 90.17% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.06% | 93.04% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.63% | 100.00% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.76% | 90.24% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.39% | 97.05% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.01% | 86.33% |
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.
Abuta velutina |
Polypodium virginianum |
Polypodium vulgare |
Vitex canescens |
Vitex strickeri |
PubChem | 11016518 |
LOTUS | LTS0162589 |
wikiData | Q104398719 |