2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]prop-2-enoic acid
| Internal ID | 2368702e-0dfd-4ea3-a0ae-5837db41c50c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | 2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5C(=C)C(=O)O)C)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(=C)C(=O)O |
| InChI | InChI=1S/C30H48O2/c1-19(25(31)32)20-11-16-27(4)21(20)12-17-29(6)23(27)9-10-24-28(5)15-8-14-26(2,3)22(28)13-18-30(24,29)7/h20-24H,1,8-18H2,2-7H3,(H,31,32)/t20-,21+,22+,23-,24-,27+,28+,29-,30-/m1/s1 |
| InChI Key | PLYPOWMGAUAXPG-WQPOQZFBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 10.10 |
| There are no found synonyms. |
![2D Structure of 2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1d522a40-8472-11ee-97cb-255611bf9b3b.jpg "2D Structure of 2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]prop-2-enoic acid")
| 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 | 95.90% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.26% | 96.38% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.47% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.27% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.80% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.41% | 96.61% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.57% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.23% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.68% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.07% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.93% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.58% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.26% | 91.11% |
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.
| Fossombronia alaskana |
| Fossombronia pusilla |
| PubChem | 162916590 |
| LOTUS | LTS0123398 |
| wikiData | Q105211316 |