30-Oxolupeol
| Internal ID | 2f90e086-86a2-4c8d-ae5b-3ea4df00b432 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C(=C)C=O)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=C)C=O |
| InChI | InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 |
| InChI Key | RYHMCEZDZZBPAQ-QGTGJCAVSA-N |
| Popularity | 3 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 | 8.50 |
| 64181-07-3 |
| 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal |
| CHEMBL2042333 |
| AKOS040761119 |
| FS-8783 |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.62% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 92.57% | 96.01% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.37% | 97.93% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.88% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.15% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.44% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.37% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.33% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.51% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.43% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.35% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.94% | 96.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.61% | 91.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.28% | 96.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.60% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.10% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.81% | 98.95% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.81% | 98.99% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.51% | 93.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.36% | 92.97% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.13% | 91.24% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.05% | 99.18% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.00% | 92.98% |
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.
| Citrus trifoliata |
| Gymnosporia emarginata |
| Nuxia sphaerocephala |
| Tolpis webbii |
| PubChem | 10071968 |
| LOTUS | LTS0260355 |
| wikiData | Q105247588 |