Deangeloylgomisin B
| Internal ID | daff9cb1-88ce-48f2-851a-a87ed81d47f1 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-8,9-diol |
| SMILES (Canonical) | CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)O)OC)OC)OC)OC)OCO3 |
| SMILES (Isomeric) | CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)O)OC)OC)OC)OC)OCO3 |
| InChI | InChI=1S/C23H28O8/c1-11-7-12-8-15-19(31-10-30-15)20(28-5)16(12)17-13(22(24)23(11,2)25)9-14(26-3)18(27-4)21(17)29-6/h8-9,11,22,24-25H,7,10H2,1-6H3 |
| InChI Key | BFELOFVXWJZJNF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O8 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 95.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| SCHEMBL4056144 |
| BFELOFVXWJZJNF-UHFFFAOYSA-N |
| 1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9361 | 93.61% |
| Caco-2 | + | 0.8228 | 82.28% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5845 | 58.45% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.9117 | 91.17% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8959 | 89.59% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7139 | 71.39% |
| CYP3A4 substrate | + | 0.6418 | 64.18% |
| CYP2C9 substrate | - | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.6779 | 67.79% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.5771 | 57.71% |
| CYP2C19 inhibition | - | 0.5766 | 57.66% |
| CYP2D6 inhibition | - | 0.7689 | 76.89% |
| CYP1A2 inhibition | - | 0.5945 | 59.45% |
| CYP2C8 inhibition | + | 0.5269 | 52.69% |
| CYP inhibitory promiscuity | - | 0.5296 | 52.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4486 | 44.86% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8850 | 88.50% |
| Skin irritation | - | 0.7719 | 77.19% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5708 | 57.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4460 | 44.60% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8389 | 83.89% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7548 | 75.48% |
| Acute Oral Toxicity (c) | III | 0.6340 | 63.40% |
| Estrogen receptor binding | + | 0.8821 | 88.21% |
| Androgen receptor binding | - | 0.5496 | 54.96% |
| Thyroid receptor binding | + | 0.8079 | 80.79% |
| Glucocorticoid receptor binding | + | 0.7582 | 75.82% |
| Aromatase binding | + | 0.5921 | 59.21% |
| PPAR gamma | + | 0.8289 | 82.89% |
| Honey bee toxicity | - | 0.7447 | 74.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6251 | 62.51% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 98.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 96.21% | 96.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.88% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.68% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.35% | 92.62% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 89.73% | 82.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.66% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.29% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.37% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.18% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.34% | 89.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.29% | 94.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.17% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.78% | 99.17% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 81.62% | 96.86% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.43% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.10% | 98.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.27% | 95.62% |
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