1H,10H-Cyclopenta[a]cyclopropa[e]phenanthrene-6-carboxylic acid, 1-[(1R)-1,5-dimethyl-3-oxo-4-hexenyl]tetradecahydro-7-hydroxy-3a,6,12a-trimethyl-, (1R,3aS,3bS,5aR,6S,7S,9aR,10aS,12aR)-
| Internal ID | c2b16b8f-6ba4-4add-b941-ed13d6cbcbc4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C(=O)O)O)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)C)C |
| InChI | InChI=1S/C30H46O4/c1-18(2)15-20(31)16-19(3)21-9-11-27(5)22-7-8-23-28(6,25(33)34)24(32)10-12-29(23)17-30(22,29)14-13-26(21,27)4/h15,19,21-24,32H,7-14,16-17H2,1-6H3,(H,33,34)/t19-,21-,22+,23+,24+,26-,27+,28+,29-,30+/m1/s1 |
| InChI Key | BMJZOVISEITTRA-AHGLEFSXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 7.60 |
| 1H,10H-Cyclopenta[a]cyclopropa[e]phenanthrene-6-carboxylic acid, 1-[(1R)-1,5-dimethyl-3-oxo-4-hexenyl]tetradecahydro-7-hydroxy-3a,6,12a-trimethyl-, (1R,3aS,3bS,5aR,6S,7S,9aR,10aS,12aR)- |
![2D Structure of 1H,10H-Cyclopenta[a]cyclopropa[e]phenanthrene-6-carboxylic acid, 1-[(1R)-1,5-dimethyl-3-oxo-4-hexenyl]tetradecahydro-7-hydroxy-3a,6,12a-trimethyl-, (1R,3aS,3bS,5aR,6S,7S,9aR,10aS,12aR)-](https://plantaedb.com/storage/docs/compounds/2023/11/2b83dfa0-856f-11ee-bfb1-794f60edbc7e.jpg "2D Structure of 1H,10H-Cyclopenta[a]cyclopropa[e]phenanthrene-6-carboxylic acid, 1-[(1R)-1,5-dimethyl-3-oxo-4-hexenyl]tetradecahydro-7-hydroxy-3a,6,12a-trimethyl-, (1R,3aS,3bS,5aR,6S,7S,9aR,10aS,12aR)-")
| 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 | 96.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.14% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.60% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.71% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.53% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.77% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.63% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.45% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.71% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.42% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.85% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.39% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.97% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.72% | 97.21% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.14% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.70% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.43% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.24% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.11% | 89.00% |
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.
| Gardenia thailandica |
| PubChem | 3008859 |
| LOTUS | LTS0186379 |
| wikiData | Q104938422 |