6,8-Di-O-methylversicolorin A
| Internal ID | 0f957c8e-4750-4175-9908-4004130ebc26 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (4S,8R)-2-hydroxy-16,18-dimethoxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaene-13,20-dione |
| SMILES (Canonical) | COC1=CC2=C(C(=C1)OC)C(=O)C3=C(C4=C(C=C3C2=O)OC5C4C=CO5)O |
| SMILES (Isomeric) | COC1=CC2=C(C(=C1)OC)C(=O)C3=C(C4=C(C=C3C2=O)O[C@@H]5[C@H]4C=CO5)O |
| InChI | InChI=1S/C20H14O7/c1-24-8-5-10-15(12(6-8)25-2)19(23)16-11(17(10)21)7-13-14(18(16)22)9-3-4-26-20(9)27-13/h3-7,9,20,22H,1-2H3/t9-,20+/m0/s1 |
| InChI Key | BAERFVUIZXBWAI-GWNMQOMSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H14O7 |
| Molecular Weight | 366.30 g/mol |
| Exact Mass | 366.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 6,8-Di-O-methylversicolorin A |
| 14JD4SS35X |
| 33499-84-2 |
| UNII-14JD4SS35X |
| BRN 1408165 |
| Anthra(2,3-b)furo(3,2-d)furan-5,10-dione, 3a,12a-dihydro-6,8-dimethoxy-4-hydroxy- |
| Q27251635 |
| ANTHRA(2,3-B)FURO(3,2-D)FURAN-5,10-DIONE, 3A,12A-DIHYDRO-4-HYDROXY-6,8-DIMETHOXY-, (3AS-CIS)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.6286 | 62.86% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7863 | 78.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8650 | 86.50% |
| OATP1B3 inhibitior | + | 0.8598 | 85.98% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5827 | 58.27% |
| P-glycoprotein inhibitior | + | 0.7136 | 71.36% |
| P-glycoprotein substrate | - | 0.8246 | 82.46% |
| CYP3A4 substrate | + | 0.5901 | 59.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8245 | 82.45% |
| CYP3A4 inhibition | - | 0.5324 | 53.24% |
| CYP2C9 inhibition | + | 0.7606 | 76.06% |
| CYP2C19 inhibition | + | 0.5222 | 52.22% |
| CYP2D6 inhibition | - | 0.6237 | 62.37% |
| CYP1A2 inhibition | + | 0.6401 | 64.01% |
| CYP2C8 inhibition | + | 0.4840 | 48.40% |
| CYP inhibitory promiscuity | + | 0.6048 | 60.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Danger | 0.7193 | 71.93% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.5885 | 58.85% |
| Skin irritation | - | 0.7461 | 74.61% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | + | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7293 | 72.93% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7618 | 76.18% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5616 | 56.16% |
| Acute Oral Toxicity (c) | II | 0.7483 | 74.83% |
| Estrogen receptor binding | + | 0.8439 | 84.39% |
| Androgen receptor binding | + | 0.5845 | 58.45% |
| Thyroid receptor binding | + | 0.5180 | 51.80% |
| Glucocorticoid receptor binding | + | 0.7668 | 76.68% |
| Aromatase binding | + | 0.5525 | 55.25% |
| PPAR gamma | + | 0.7711 | 77.11% |
| Honey bee toxicity | - | 0.8477 | 84.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5151 | 51.51% |
| 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 | 96.90% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.34% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.85% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.88% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.00% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.52% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.38% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.49% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.99% | 99.15% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 84.82% | 96.86% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.36% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.52% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.71% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.34% | 94.42% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.33% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.49% | 86.33% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.15% | 82.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101248605 |
| LOTUS | LTS0061938 |
| wikiData | Q27251635 |