(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
| Internal ID | 9355aec6-fe30-4226-a3e5-53f5eb3b2427 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Estrane steroids > Estrogens and derivatives |
| IUPAC Name | (13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O |
| SMILES (Isomeric) | C[C@]12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O |
| InChI | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14?,15?,16?,18-/m0/s1 |
| InChI Key | DNXHEGUUPJUMQT-GUZDXLFXSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C18H22O2 |
| Molecular Weight | 270.40 g/mol |
| Exact Mass | 270.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.10 |
| SR-05000001623 |
| Spectrum_001056 |
| Spectrum2_001034 |
| Spectrum3_000424 |
| Spectrum4_000543 |
| Spectrum5_000678 |
| BSPBio_002008 |
| KBioGR_001205 |
| KBioSS_001536 |
| CHEMBL32152 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of (13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one](https://plantaedb.com/storage/docs/compounds/2023/07/13s-3-hydroxy-13-methyl-7891112141516-octahydro-6h-cyclopentaaphenanthren-17-one.jpg "2D Structure of (13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293237 | P54132 | Bloom syndrome protein |
199.5 nM |
Potency |
via Super-PRED
|
| CHEMBL4159 | Q99714 | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein |
1.3 nM |
Potency |
via Super-PRED
|
| CHEMBL3181 | P14061 | Estradiol 17-beta-dehydrogenase 1 |
109 nM |
IC50 |
via Super-PRED
|
| CHEMBL206 | P03372 | Estrogen receptor alpha |
7 nM |
EC50 |
via Super-PRED
|
| CHEMBL242 | Q92731 | Estrogen receptor beta |
8 nM |
EC50 |
via Super-PRED
|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha |
15.8 nM |
Potency |
via Super-PRED
|
| CHEMBL1293224 | P10636 | Microtubule-associated protein tau |
14125.4 nM |
Potency |
via CMAUP
|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
11.2 nM |
Potency |
via Super-PRED
|
| CHEMBL3305 | P04278 | Testis-specific androgen-binding protein |
6.607 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 97.84% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.91% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.29% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.10% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.81% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.76% | 97.25% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.03% | 97.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.15% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.00% | 90.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.73% | 95.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.01% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.58% | 94.75% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.41% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.14% | 85.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.19% | 100.00% |
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.
| Phoenix dactylifera |
| Punica granatum |
| PubChem | 6710658 |
| NPASS | NPC318552 |
| ChEMBL | CHEMBL32152 |