4-Methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,10,17-triol
| Internal ID | 3b7a3a78-ae04-470c-9b22-d58db6398d5d |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls |
| IUPAC Name | 4-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,10,17-triol |
| SMILES (Canonical) | COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)CCCC(CCC2)O)O |
| SMILES (Isomeric) | COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)CCCC(CCC2)O)O |
| InChI | InChI=1S/C20H24O4/c1-24-19-12-14-5-3-7-15(21)6-2-4-13-8-9-18(22)16(10-13)17(11-14)20(19)23/h8-12,15,21-23H,2-7H2,1H3 |
| InChI Key | VXLULRMELQNOHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,10,17-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4-methoxytricyclo1231126nonadeca-11724619141815-hexaene-31017-triol.jpg "2D Structure of 4-Methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,10,17-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.7088 | 70.88% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8734 | 87.34% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | + | 0.8172 | 81.72% |
| P-glycoprotein inhibitior | - | 0.6685 | 66.85% |
| P-glycoprotein substrate | - | 0.7120 | 71.20% |
| CYP3A4 substrate | + | 0.5241 | 52.41% |
| CYP2C9 substrate | - | 0.7846 | 78.46% |
| CYP2D6 substrate | + | 0.5252 | 52.52% |
| CYP3A4 inhibition | - | 0.8352 | 83.52% |
| CYP2C9 inhibition | - | 0.8175 | 81.75% |
| CYP2C19 inhibition | - | 0.5096 | 50.96% |
| CYP2D6 inhibition | - | 0.8903 | 89.03% |
| CYP1A2 inhibition | + | 0.8977 | 89.77% |
| CYP2C8 inhibition | + | 0.5342 | 53.42% |
| CYP inhibitory promiscuity | - | 0.8048 | 80.48% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5264 | 52.64% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.6999 | 69.99% |
| Skin irritation | - | 0.6131 | 61.31% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7994 | 79.94% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.8432 | 84.32% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8698 | 86.98% |
| Acute Oral Toxicity (c) | III | 0.6798 | 67.98% |
| Estrogen receptor binding | + | 0.8632 | 86.32% |
| Androgen receptor binding | + | 0.7086 | 70.86% |
| Thyroid receptor binding | + | 0.5682 | 56.82% |
| Glucocorticoid receptor binding | + | 0.7751 | 77.51% |
| Aromatase binding | + | 0.6920 | 69.20% |
| PPAR gamma | + | 0.6741 | 67.41% |
| Honey bee toxicity | - | 0.9162 | 91.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9410 | 94.10% |
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 | 98.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.84% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.13% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.32% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.73% | 99.15% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 89.54% | 88.48% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.25% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.20% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.89% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.17% | 97.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.65% | 98.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.96% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.24% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.22% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101491728 |
| LOTUS | LTS0071883 |
| wikiData | Q105298576 |