Ambonane
| Internal ID | 60afdf1f-adf7-4588-bb6d-b24d3c3ca6e1 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | 17,18-dimethoxy-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene |
| SMILES (Canonical) | COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=C5C=COC5=C4)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=C5C=COC5=C4)OC |
| InChI | InChI=1S/C19H16O5/c1-20-14-4-3-11-13-9-23-16-8-15-10(5-6-22-15)7-12(16)17(13)24-18(11)19(14)21-2/h3-8,13,17H,9H2,1-2H3 |
| InChI Key | HHWQSUBEFRHIGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O5 |
| Molecular Weight | 324.30 g/mol |
| Exact Mass | 324.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 50.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEBI:185939 |
| LMPK12070038 |
| 17,18-dimethoxy-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | + | 0.9143 | 91.43% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6775 | 67.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9817 | 98.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7289 | 72.89% |
| P-glycoprotein inhibitior | + | 0.7495 | 74.95% |
| P-glycoprotein substrate | - | 0.6790 | 67.90% |
| CYP3A4 substrate | + | 0.5590 | 55.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4167 | 41.67% |
| CYP3A4 inhibition | + | 0.6915 | 69.15% |
| CYP2C9 inhibition | + | 0.6864 | 68.64% |
| CYP2C19 inhibition | + | 0.9518 | 95.18% |
| CYP2D6 inhibition | + | 0.7610 | 76.10% |
| CYP1A2 inhibition | + | 0.9579 | 95.79% |
| CYP2C8 inhibition | + | 0.7082 | 70.82% |
| CYP inhibitory promiscuity | + | 0.9032 | 90.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4754 | 47.54% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | - | 0.9009 | 90.09% |
| Skin irritation | - | 0.7515 | 75.15% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8434 | 84.34% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6464 | 64.64% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7419 | 74.19% |
| Acute Oral Toxicity (c) | III | 0.6630 | 66.30% |
| Estrogen receptor binding | + | 0.8997 | 89.97% |
| Androgen receptor binding | + | 0.7082 | 70.82% |
| Thyroid receptor binding | + | 0.6198 | 61.98% |
| Glucocorticoid receptor binding | + | 0.7940 | 79.40% |
| Aromatase binding | - | 0.5914 | 59.14% |
| PPAR gamma | + | 0.5738 | 57.38% |
| Honey bee toxicity | - | 0.7959 | 79.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8377 | 83.77% |
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 |
|---|---|---|---|---|
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 94.32% | 94.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.41% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 90.79% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.86% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.86% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.38% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.29% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.02% | 93.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.88% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.05% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.95% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.41% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.98% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.83% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.68% | 96.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.49% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.26% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.01% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44257445 |
| LOTUS | LTS0076314 |
| wikiData | Q105028637 |