(3S,5R,8S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneoctan-2-yl]-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
| Internal ID | 3efc9051-ad6f-4e49-8e90-cded0bbe32d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,8S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneoctan-2-yl]-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | CCC(C)(C)C(=C)CCC(C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC)C)C)C |
| SMILES (Isomeric) | CCC(C)(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC)C)C)C |
| InChI | InChI=1S/C34H58O/c1-12-30(4,5)24(3)14-13-23(2)25-17-21-34(10)27-15-16-28-31(6,7)29(35-11)19-20-32(28,8)26(27)18-22-33(25,34)9/h18,23,25,27-29H,3,12-17,19-22H2,1-2,4-11H3/t23-,25-,27-,28+,29+,32-,33-,34+/m1/s1 |
| InChI Key | KFHUKCDZLVVXRL-WTUJDCJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H58O |
| Molecular Weight | 482.80 g/mol |
| Exact Mass | 482.448766469 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 11.40 |
| There are no found synonyms. |
![2D Structure of (3S,5R,8S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneoctan-2-yl]-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene](https://plantaedb.com/storage/docs/compounds/2023/11/c2734ab0-8403-11ee-aa0b-fb65a7a9e0a4.jpg "2D Structure of (3S,5R,8S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneoctan-2-yl]-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene")
| 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 | 99.53% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.15% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.03% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.66% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.62% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.34% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.65% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.52% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.22% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.62% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.88% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.80% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.71% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.73% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.96% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.38% | 96.77% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.26% | 94.78% |
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.
| Acradenia euodiiformis |
| PubChem | 22296238 |
| LOTUS | LTS0137542 |
| wikiData | Q105140381 |