Asnovolin A
| Internal ID | e6733b49-e665-4344-886e-ee52173700f6 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | methyl (3'aR,4'S,5'S,5aS,6S,7S,9aR)-1,1,3'a,4',5a,7,7'-heptamethyl-3,6'-dioxospiro[4,5,7,8,9,9a-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3H-1-benzofuran]-5'-carboxylate |
| SMILES (Canonical) | CC1CCC2C(OC(=O)CCC2(C13CC4(C(C(C(=O)C(=C4O3)C)C(=O)OC)C)C)C)(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@@]([C@]13C[C@@]4([C@H]([C@@H](C(=O)C(=C4O3)C)C(=O)OC)C)C)(CCC(=O)OC2(C)C)C |
| InChI | InChI=1S/C26H38O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1 |
| InChI Key | GUSKPTPZRRTGAQ-IGZQQFENSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H38O6 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| methyl (3'~{a}~{R},4'~{S},5'~{S},5~{a}~{S},6~{S},7~{S},9~{a}~{R})-1,1,3'~{a},4',5~{a},7,7'-heptamethyl-3,6'-bis(oxidanylidene)spiro[4,5,7,8,9,9~{a}-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3~{H}-1-benzofuran]-5'-carboxylate |
| H3X |
| CHEMBL3927053 |
| CHEBI:156459 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.5164 | 51.64% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7825 | 78.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7248 | 72.48% |
| P-glycoprotein inhibitior | + | 0.7453 | 74.53% |
| P-glycoprotein substrate | - | 0.7177 | 71.77% |
| CYP3A4 substrate | + | 0.6864 | 68.64% |
| CYP2C9 substrate | - | 0.8247 | 82.47% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.7266 | 72.66% |
| CYP2C9 inhibition | - | 0.7570 | 75.70% |
| CYP2C19 inhibition | - | 0.8386 | 83.86% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | - | 0.6937 | 69.37% |
| CYP2C8 inhibition | + | 0.5537 | 55.37% |
| CYP inhibitory promiscuity | - | 0.8746 | 87.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4942 | 49.42% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.7977 | 79.77% |
| Skin irritation | - | 0.6071 | 60.71% |
| Skin corrosion | - | 0.9025 | 90.25% |
| Ames mutagenesis | - | 0.6218 | 62.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3875 | 38.75% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | - | 0.7819 | 78.19% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5547 | 55.47% |
| Acute Oral Toxicity (c) | III | 0.4149 | 41.49% |
| Estrogen receptor binding | + | 0.8477 | 84.77% |
| Androgen receptor binding | + | 0.7325 | 73.25% |
| Thyroid receptor binding | + | 0.7520 | 75.20% |
| Glucocorticoid receptor binding | + | 0.8131 | 81.31% |
| Aromatase binding | + | 0.7723 | 77.23% |
| PPAR gamma | + | 0.6715 | 67.15% |
| Honey bee toxicity | - | 0.8478 | 84.78% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.01% | 89.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.91% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.33% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.35% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.18% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.87% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.55% | 92.62% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.72% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.52% | 93.03% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.19% | 86.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132524226 |
| LOTUS | LTS0043735 |
| wikiData | Q105020455 |