CID 74394447
| Internal ID | 2f9b8f5f-c118-4969-82ab-02d3672ae9de |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls |
| IUPAC Name | 16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol |
| SMILES (Canonical) | COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)CC(C(CCCC2)O)O)O |
| SMILES (Isomeric) | COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)CC(C(CCCC2)O)O)O |
| InChI | InChI=1S/C20H24O5/c1-25-19-11-12-4-2-3-5-17(22)18(23)10-13-6-7-16(21)14(8-13)15(9-12)20(19)24/h6-9,11,17-18,21-24H,2-5,10H2,1H3 |
| InChI Key | ZABHYVQENRBSDL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 1079941-35-7 |
| 16-Methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol |
| CID 74394447 |
| (8S,9S)-16-methoxytricyclo[12.3.1.1^{2,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | - | 0.5193 | 51.93% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8651 | 86.51% |
| OATP2B1 inhibitior | - | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.9053 | 90.53% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | + | 0.6600 | 66.00% |
| P-glycoprotein inhibitior | - | 0.7283 | 72.83% |
| P-glycoprotein substrate | - | 0.5689 | 56.89% |
| CYP3A4 substrate | + | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 0.7867 | 78.67% |
| CYP2D6 substrate | + | 0.4667 | 46.67% |
| CYP3A4 inhibition | - | 0.8833 | 88.33% |
| CYP2C9 inhibition | - | 0.8821 | 88.21% |
| CYP2C19 inhibition | - | 0.5668 | 56.68% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | + | 0.8251 | 82.51% |
| CYP2C8 inhibition | + | 0.5779 | 57.79% |
| CYP inhibitory promiscuity | - | 0.9070 | 90.70% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8000 | 80.00% |
| Skin irritation | - | 0.6254 | 62.54% |
| Skin corrosion | - | 0.8952 | 89.52% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7525 | 75.25% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | - | 0.8030 | 80.30% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8880 | 88.80% |
| Acute Oral Toxicity (c) | III | 0.6389 | 63.89% |
| Estrogen receptor binding | + | 0.7602 | 76.02% |
| Androgen receptor binding | + | 0.7511 | 75.11% |
| Thyroid receptor binding | + | 0.5281 | 52.81% |
| Glucocorticoid receptor binding | + | 0.6958 | 69.58% |
| Aromatase binding | + | 0.6512 | 65.12% |
| PPAR gamma | + | 0.6656 | 66.56% |
| Honey bee toxicity | - | 0.8975 | 89.75% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5551 | 55.51% |
| Fish aquatic toxicity | + | 0.9495 | 94.95% |
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 | 98.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.47% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.77% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.29% | 98.75% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 87.47% | 88.48% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.33% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.25% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.58% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.01% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.51% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.28% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.87% | 99.15% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.16% | 97.05% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.97% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.55% | 90.71% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.27% | 91.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.12% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.03% | 91.79% |
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| PubChem | 74394447 |
| LOTUS | LTS0263708 |
| wikiData | Q105369713 |