Asnovolin D
| Internal ID | 37d99325-7afd-4e3d-8937-8a4d6dbb80c3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid |
| SMILES (Canonical) | CC1CCC(C(C12CC3(C(C(C(=O)C(=C3O2)C)C(=O)OC)C)C)(C)CCC(=O)O)C(C)(C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]([C@]([C@]12C[C@@]3([C@H]([C@@H](C(=O)C(=C3O2)C)C(=O)OC)C)C)(C)CCC(=O)O)C(C)(C)O |
| InChI | InChI=1S/C26H40O7/c1-14-9-10-17(23(4,5)31)25(7,12-11-18(27)28)26(14)13-24(6)16(3)19(22(30)32-8)20(29)15(2)21(24)33-26/h14,16-17,19,31H,9-13H2,1-8H3,(H,27,28)/t14-,16-,17-,19-,24+,25-,26-/m0/s1 |
| InChI Key | DBVLHWIPFHLNFC-IGZQQFENSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H40O7 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL3965880 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | - | 0.5386 | 53.86% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8239 | 82.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.8872 | 88.72% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.7399 | 73.99% |
| P-glycoprotein inhibitior | + | 0.5793 | 57.93% |
| P-glycoprotein substrate | - | 0.5762 | 57.62% |
| CYP3A4 substrate | + | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8878 | 88.78% |
| CYP3A4 inhibition | + | 0.6102 | 61.02% |
| CYP2C9 inhibition | - | 0.7026 | 70.26% |
| CYP2C19 inhibition | - | 0.8588 | 85.88% |
| CYP2D6 inhibition | - | 0.9472 | 94.72% |
| CYP1A2 inhibition | - | 0.7143 | 71.43% |
| CYP2C8 inhibition | + | 0.4651 | 46.51% |
| CYP inhibitory promiscuity | - | 0.8138 | 81.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5369 | 53.69% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8317 | 83.17% |
| Skin irritation | + | 0.5180 | 51.80% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.7318 | 73.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4045 | 40.45% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5612 | 56.12% |
| skin sensitisation | - | 0.8344 | 83.44% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6637 | 66.37% |
| Acute Oral Toxicity (c) | I | 0.6041 | 60.41% |
| Estrogen receptor binding | + | 0.8189 | 81.89% |
| Androgen receptor binding | + | 0.7123 | 71.23% |
| Thyroid receptor binding | + | 0.6494 | 64.94% |
| Glucocorticoid receptor binding | + | 0.7914 | 79.14% |
| Aromatase binding | + | 0.7825 | 78.25% |
| PPAR gamma | + | 0.6310 | 63.10% |
| Honey bee toxicity | - | 0.8726 | 87.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.64% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.64% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.94% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.02% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.41% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.11% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.97% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.22% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.84% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.65% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.93% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.58% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.53% | 94.33% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.02% | 91.96% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.93% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.46% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132524229 |
| LOTUS | LTS0167293 |
| wikiData | Q104974883 |