Integracide B
| Internal ID | a295f163-6c9e-48f1-b936-60c20a8d6297 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(2R,3R,5R,10S,11R,12R,13R,17R)-2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CC=C2C1(C(C(C3=C2CCC4C3(CC(C(C4(C)C)O)O)C)O)OC(=O)C)C |
| SMILES (Isomeric) | C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)O)OC(=O)C)C |
| InChI | InChI=1S/C32H50O5/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(36)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)37-20(5)33/h14,17,19,22,24-25,27-29,34-36H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24-,25+,27-,28+,29+,31+,32-/m1/s1 |
| InChI Key | VCOKSAAKIDFNQE-PGHPLGCHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.60 |
| CHEMBL464128 |
| SCHEMBL4742500 |
| BDBM50250713 |
| [(2R,3R,5R,10S,11R,12R,13R,17R)-2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| [(2R,3R,5R,10S,11R,12R,13R,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-2,3,11-trihydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Ergosta-8,14,24(28)-triene-2,3,11,12-tetrol, 4,4-dimethyl-, 12-acetate, (2.alpha.,3.beta.,5.alpha.,11.beta.,12.alpha.)- |
| 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 | 98.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.66% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.59% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.73% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.12% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.40% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.64% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.67% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.08% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.50% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.62% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.55% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.28% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.70% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.90% | 91.07% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.13% | 82.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 503621 |
| LOTUS | LTS0125008 |
| wikiData | Q77422840 |