Hativene B
| Internal ID | 77cf9f8f-705d-4af4-8410-e4a1532b7567 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O11/c1-14(2)25(33)40-24-19(32)11-20-27(6,21-9-18-10-23(34-7)39-26(18)38-21)15(3)8-22(37-17(5)31)28(20,12-35-16(4)30)29(24)13-36-29/h14-15,18-24,26,32H,8-13H2,1-7H3/t15-,18+,19-,20-,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1 |
| InChI Key | NGGYLLJIBWFQCM-CBDZXSNBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H44O11 |
| Molecular Weight | 568.70 g/mol |
| Exact Mass | 568.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.50 |
| CHEMBL2269282 |
| 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 | 99.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.42% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.80% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.76% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.08% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.15% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.72% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.82% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.21% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.73% | 98.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.51% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.29% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.25% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.46% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.85% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.79% | 89.05% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.65% | 97.21% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.93% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.58% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.24% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.18% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.82% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.07% | 91.24% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.54% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.44% | 99.23% |
| PubChem | 10793121 |
| LOTUS | LTS0129963 |
| wikiData | Q105178918 |