1-hydroxyxylodonin A
| Internal ID | c8548528-0c0c-441d-8eda-4f3760b46c71 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(5S,5aS,9R,9aS)-9-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1(CCC(C2(C1C(CC3=C2C(=O)OC3)OC(=O)C=CC4=CC=CC=C4)C)O)C |
| SMILES (Isomeric) | C[C@]12[C@@H](CCC([C@@H]1[C@H](CC3=C2C(=O)OC3)OC(=O)/C=C/C4=CC=CC=C4)(C)C)O |
| InChI | InChI=1S/C24H28O5/c1-23(2)12-11-18(25)24(3)20-16(14-28-22(20)27)13-17(21(23)24)29-19(26)10-9-15-7-5-4-6-8-15/h4-10,17-18,21,25H,11-14H2,1-3H3/b10-9+/t17-,18+,21-,24+/m0/s1 |
| InChI Key | RSTDLWMDIQZRBJ-AEYSNHFCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H28O5 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.6092 | 60.92% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8682 | 86.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.8515 | 85.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5646 | 56.46% |
| BSEP inhibitior | + | 0.8979 | 89.79% |
| P-glycoprotein inhibitior | + | 0.6883 | 68.83% |
| P-glycoprotein substrate | - | 0.7100 | 71.00% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.5256 | 52.56% |
| CYP2C9 inhibition | - | 0.5181 | 51.81% |
| CYP2C19 inhibition | - | 0.7943 | 79.43% |
| CYP2D6 inhibition | - | 0.8815 | 88.15% |
| CYP1A2 inhibition | - | 0.5986 | 59.86% |
| CYP2C8 inhibition | + | 0.6056 | 60.56% |
| CYP inhibitory promiscuity | - | 0.8412 | 84.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5630 | 56.30% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9582 | 95.82% |
| Skin irritation | - | 0.5958 | 59.58% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6529 | 65.29% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5513 | 55.13% |
| skin sensitisation | - | 0.7888 | 78.88% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4532 | 45.32% |
| Acute Oral Toxicity (c) | III | 0.5665 | 56.65% |
| Estrogen receptor binding | + | 0.6701 | 67.01% |
| Androgen receptor binding | + | 0.6793 | 67.93% |
| Thyroid receptor binding | + | 0.5541 | 55.41% |
| Glucocorticoid receptor binding | + | 0.6397 | 63.97% |
| Aromatase binding | + | 0.6204 | 62.04% |
| PPAR gamma | + | 0.5861 | 58.61% |
| Honey bee toxicity | - | 0.7431 | 74.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.91% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.17% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.60% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.19% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.69% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.23% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.36% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.17% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.13% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.97% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.41% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.30% | 94.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.16% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 145721262 |
| LOTUS | LTS0157448 |
| wikiData | Q105244864 |