4-O-Methyl-3',4'-methylenedioxymopanan-4alpha-ol
| Internal ID | 50b7c9b5-c2ce-45b2-8f6d-f3ab6e7fe99b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids |
| IUPAC Name | (1R,13S,14R)-14-methoxy-6,8,12,21-tetraoxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-2(10),3,5(9),15(20),16,18-hexaen-18-ol |
| SMILES (Canonical) | COC1C2C(C3=C(CO2)C4=C(C=C3)OCO4)OC5=C1C=CC(=C5)O |
| SMILES (Isomeric) | CO[C@H]1[C@H]2[C@@H](C3=C(CO2)C4=C(C=C3)OCO4)OC5=C1C=CC(=C5)O |
| InChI | InChI=1S/C18H16O6/c1-20-16-11-3-2-9(19)6-14(11)24-17-10-4-5-13-15(23-8-22-13)12(10)7-21-18(16)17/h2-6,16-19H,7-8H2,1H3/t16-,17-,18+/m1/s1 |
| InChI Key | UCGKJWSJSJGUBQ-KURKYZTESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (1R,13S,14R)-14-methoxy-6,8,12,21-tetraoxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-2(10),3,5(9),15(20),16,18-hexaen-18-ol |
| (1R,13S,14R)-14-methoxy-6,8,12,21-tetraoxapentacyclo(11.8.0.02,10.05,9.015,20)henicosa-2(10),3,5(9),15(20),16,18-hexaen-18-ol |
| RefChem:100222 |
| CHEBI:229844 |
| LMPK12020226 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | + | 0.7541 | 75.41% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7146 | 71.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | + | 0.9776 | 97.76% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7403 | 74.03% |
| P-glycoprotein inhibitior | - | 0.5913 | 59.13% |
| P-glycoprotein substrate | - | 0.5776 | 57.76% |
| CYP3A4 substrate | + | 0.6027 | 60.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3475 | 34.75% |
| CYP3A4 inhibition | + | 0.7403 | 74.03% |
| CYP2C9 inhibition | + | 0.6438 | 64.38% |
| CYP2C19 inhibition | + | 0.8725 | 87.25% |
| CYP2D6 inhibition | + | 0.8417 | 84.17% |
| CYP1A2 inhibition | + | 0.7798 | 77.98% |
| CYP2C8 inhibition | + | 0.5789 | 57.89% |
| CYP inhibitory promiscuity | + | 0.7636 | 76.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.3945 | 39.45% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9312 | 93.12% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4008 | 40.08% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.7154 | 71.54% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4733 | 47.33% |
| Acute Oral Toxicity (c) | III | 0.7382 | 73.82% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | + | 0.6682 | 66.82% |
| Thyroid receptor binding | + | 0.6090 | 60.90% |
| Glucocorticoid receptor binding | + | 0.7058 | 70.58% |
| Aromatase binding | + | 0.6014 | 60.14% |
| PPAR gamma | + | 0.6456 | 64.56% |
| Honey bee toxicity | - | 0.7354 | 73.54% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8165 | 81.65% |
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 | 97.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 89.30% | 89.76% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 89.16% | 95.55% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.07% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.29% | 98.75% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.93% | 82.67% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.50% | 94.80% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 85.40% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.00% | 93.40% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.16% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.76% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.86% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
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 | 44257172 |
| LOTUS | LTS0054497 |
| wikiData | Q76546233 |