(3S,3aS,5aR,5bR,7aR,8R,10S,11aR,11bR,13aR,13bS)-10-acetoxy-3-isopropenyl-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
| Internal ID | e5271446-dbf3-423c-942d-7c9ded95faff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | (3S,3aS,5aR,5bR,7aR,8R,10S,11aR,11bR,13aR,13bS)-10-acetyloxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CC(CC5(C)C(=O)O)OC(=O)C)C)C)C)C |
| SMILES (Isomeric) | CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H](C[C@@]5(C)C(=O)O)OC(=O)C)C)C)C)C |
| InChI | InChI=1S/C32H50O4/c1-19(2)22-11-14-28(4)23(22)12-15-31(7)25(28)9-10-26-29(5)17-21(36-20(3)33)18-30(6,27(34)35)24(29)13-16-32(26,31)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21-,22+,23-,24+,25+,26+,28-,29-,30+,31+,32+/m0/s1 |
| InChI Key | PQTVRBKMGZAFGP-DPINUNLPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 9.10 |
| (3S,3aS,5aR,5bR,7aR,8R,10S,11aR,11bR,13aR,13bS)-10-acetoxy-3-isopropenyl-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
![2D Structure of (3S,3aS,5aR,5bR,7aR,8R,10S,11aR,11bR,13aR,13bS)-10-acetoxy-3-isopropenyl-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dad5f000-8613-11ee-80ab-6157d7cf102c.jpg "2D Structure of (3S,3aS,5aR,5bR,7aR,8R,10S,11aR,11bR,13aR,13bS)-10-acetoxy-3-isopropenyl-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.90% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.23% | 96.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.42% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.19% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.45% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.82% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.23% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.88% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 80.28% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.27% | 93.00% |
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.
| Dryopteris crassirhizoma |
| PubChem | 24881238 |
| LOTUS | LTS0186624 |
| wikiData | Q105213455 |