(1R,3aR,5aS,5bR,7aS,9R,11R,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-9,11-diol
| Internal ID | 8b0c4d7d-0d21-4276-829f-e9cd46c8690e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aS,5bR,7aS,9R,11R,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-9,11-diol |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3(CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)O)C)C)C)C |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@]3(CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@H](C5(C)C)O)O)C)C)C)C |
| InChI | InChI=1S/C31H52O2/c1-19(2)20-10-13-27(5)16-17-30(8)28(6)14-11-21-26(3,4)23(32)18-24(33)31(21,9)22(28)12-15-29(30,7)25(20)27/h20-25,32-33H,1,10-18H2,2-9H3/t20-,21-,22-,23+,24+,25-,27+,28+,29+,30-,31-/m0/s1 |
| InChI Key | XQRXLYFCINEZCS-RNUURPSOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H52O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aS,5bR,7aS,9R,11R,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-9,11-diol](https://plantaedb.com/storage/docs/compounds/2023/11/74240bf0-865c-11ee-938b-27c143d5b5d6.jpg "2D Structure of (1R,3aR,5aS,5bR,7aS,9R,11R,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-9,11-diol")
| 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 | 97.62% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.71% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.36% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.83% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.71% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.12% | 82.69% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.84% | 97.64% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.13% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.11% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.70% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.02% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.82% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.80% | 94.45% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.09% | 98.99% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.77% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.54% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.21% | 97.79% |
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.
| Phyllanthus sellowianus |
| PubChem | 162898789 |
| LOTUS | LTS0073523 |
| wikiData | Q105340005 |