(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-3-en-2-one
| Internal ID | 781393fe-3b3a-4196-812a-87c517a2086a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-3-en-2-one |
| SMILES (Canonical) | CC(C)C(=CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)C(=O)C |
| SMILES (Isomeric) | C[C@H](CC=C(C(C)C)C(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C |
| InChI | InChI=1S/C29H48O/c1-19(2)23(21(4)30)12-10-20(3)25-14-15-26-24-13-11-22-9-7-8-17-28(22,5)27(24)16-18-29(25,26)6/h12,19-20,22,24-27H,7-11,13-18H2,1-6H3/t20-,22?,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | DKMINGIAKOHMCD-MBYFVJELSA-N |
| Popularity | 35 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.70 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/02535740-869a-11ee-83dc-cd0dfad4a762.jpg "2D Structure of (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-3-en-2-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.36% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.86% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.60% | 98.10% |
| CHEMBL204 | P00734 | Thrombin | 89.60% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.05% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.64% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 87.39% | 89.76% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.33% | 97.93% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 86.60% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.44% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.68% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.51% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.66% | 98.75% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.50% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.38% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.25% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.03% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.00% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.74% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.26% | 93.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.15% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.60% | 95.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.19% | 85.30% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.02% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.46% | 94.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.28% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.23% | 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.
| Glycine max |
| Harrisonia abyssinica |
| PubChem | 129638321 |
| LOTUS | LTS0176364 |
| wikiData | Q104983468 |