9-Hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
| Internal ID | 8a638923-f3b6-47d7-80f1-689c05107005 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O |
| SMILES (Isomeric) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O |
| InChI | InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3 |
| InChI Key | FELCJAPFJOPHSD-UHFFFAOYSA-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 | 8.10 |
| 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde |
| SCHEMBL3959468 |
| FELCJAPFJOPHSD-UHFFFAOYSA-N |
| BCP12885 |
| Betulinic aldehyde; Betunal;Betulinal |
| AKOS032947792 |
| NSC-250423 |
![2D Structure of 9-Hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/07/d77888a0-2683-11ee-8a87-3de00cfe614e.jpg "2D Structure of 9-Hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.36% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.35% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.55% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 89.54% | 89.76% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.84% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.01% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.02% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.38% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.20% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.16% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 84.11% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.17% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.83% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.63% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.31% | 96.77% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.68% | 92.86% |
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.
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| PubChem | 317607 |
| NPASS | NPC116876 |
| LOTUS | LTS0046970 |
| wikiData | Q104667345 |