Asnovolin C
| Internal ID | e0037374-e212-4b6b-9968-7febd5aceb78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxypropan-2-yl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O7/c1-15-10-11-18(24(4,5)31)26(7,13-12-19(28)32-8)27(15)14-25(6)17(3)20(23(30)33-9)21(29)16(2)22(25)34-27/h15,17-18,20,31H,10-14H2,1-9H3/t15-,17-,18-,20-,25+,26-,27-/m0/s1 |
| InChI Key | FRDOZZMEVOEXGX-POYXXTQDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O7 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL3935997 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.5583 | 55.83% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8309 | 83.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8798 | 87.98% |
| OATP1B3 inhibitior | - | 0.3547 | 35.47% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5282 | 52.82% |
| BSEP inhibitior | + | 0.8533 | 85.33% |
| P-glycoprotein inhibitior | + | 0.6708 | 67.08% |
| P-glycoprotein substrate | - | 0.5498 | 54.98% |
| CYP3A4 substrate | + | 0.6786 | 67.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8815 | 88.15% |
| CYP3A4 inhibition | - | 0.5460 | 54.60% |
| CYP2C9 inhibition | - | 0.6453 | 64.53% |
| CYP2C19 inhibition | - | 0.8010 | 80.10% |
| CYP2D6 inhibition | - | 0.9523 | 95.23% |
| CYP1A2 inhibition | - | 0.5856 | 58.56% |
| CYP2C8 inhibition | + | 0.4904 | 49.04% |
| CYP inhibitory promiscuity | - | 0.7893 | 78.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5947 | 59.47% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8274 | 82.74% |
| Skin irritation | - | 0.5254 | 52.54% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6436 | 64.36% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5138 | 51.38% |
| skin sensitisation | - | 0.8322 | 83.22% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4606 | 46.06% |
| Acute Oral Toxicity (c) | III | 0.3503 | 35.03% |
| Estrogen receptor binding | + | 0.8226 | 82.26% |
| Androgen receptor binding | + | 0.7181 | 71.81% |
| Thyroid receptor binding | + | 0.6462 | 64.62% |
| Glucocorticoid receptor binding | + | 0.7836 | 78.36% |
| Aromatase binding | + | 0.8012 | 80.12% |
| PPAR gamma | + | 0.6559 | 65.59% |
| Honey bee toxicity | - | 0.8527 | 85.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 97.03% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.57% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.19% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.12% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.19% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.76% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.78% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.98% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.76% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.56% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.09% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.98% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.77% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.44% | 99.17% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 82.37% | 91.96% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.01% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.36% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.25% | 96.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.18% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132524228 |
| LOTUS | LTS0254783 |
| wikiData | Q105000125 |