3,14-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 2ab30c94-1c7c-45b3-bb91-04bf14799819 |
| 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 | 3,14-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC12CCC(CC1C(=O)C=C3C2CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C)O |
| SMILES (Isomeric) | CC12CCC(CC1C(=O)C=C3C2CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C)O |
| InChI | InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3 |
| InChI Key | JNTQSSGVHLUIBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O6 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 3,14-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-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/e0fef570-8831-11ee-9fa0-114b3546eb50.jpg "2D Structure of 3,14-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one")
| 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 | 98.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.67% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.66% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.17% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 92.35% | 94.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.57% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.80% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.71% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.04% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.60% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.55% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.55% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.25% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.04% | 93.99% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.94% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.42% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.55% | 86.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.50% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.02% | 95.89% |
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.
| Cotylelobium lanceolatum |
| Diploclisia glaucescens |
| Silene brahuica |
| Silene linicola |
| Silene longicalycina |
| Silene viridiflora |
| Upuna borneensis |
| Vatica rassak |
| PubChem | 628409 |
| LOTUS | LTS0186209 |
| wikiData | Q105232751 |