(3S)-6-hydroxy-8-[(3S)-6-hydroxy-9-methoxy-3-methyl-1,7,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-9-methoxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,7,10-trione
| Internal ID | 0618fbdd-da61-40a7-9f9a-d3554c96317d |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (3S)-6-hydroxy-8-[(3S)-6-hydroxy-9-methoxy-3-methyl-1,7,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-9-methoxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,7,10-trione |
| SMILES (Canonical) | CC1CC2=CC(=C3C(=C2C(=O)O1)C(=O)C(=C(C3=O)C4=C(C(=O)C5=C6C(=CC(=C5C4=O)O)CC(OC6=O)C)OC)OC)O |
| SMILES (Isomeric) | C[C@H]1CC2=CC(=C3C(=C2C(=O)O1)C(=O)C(=C(C3=O)C4=C(C(=O)C5=C6C(=CC(=C5C4=O)O)C[C@@H](OC6=O)C)OC)OC)O |
| InChI | InChI=1S/C30H22O12/c1-9-5-11-7-13(31)17-19(15(11)29(37)41-9)25(35)27(39-3)21(23(17)33)22-24(34)18-14(32)8-12-6-10(2)42-30(38)16(12)20(18)26(36)28(22)40-4/h7-10,31-32H,5-6H2,1-4H3/t9-,10-/m0/s1 |
| InChI Key | AVJBJCCXUSFJHP-UWVGGRQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H22O12 |
| Molecular Weight | 574.50 g/mol |
| Exact Mass | 574.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3S)-6-hydroxy-8-[(3S)-6-hydroxy-9-methoxy-3-methyl-1,7,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-9-methoxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,7,10-trione](https://plantaedb.com/storage/docs/compounds/2023/11/32b63a60-838a-11ee-a747-113966147dd2.jpg "2D Structure of (3S)-6-hydroxy-8-[(3S)-6-hydroxy-9-methoxy-3-methyl-1,7,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-9-methoxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,7,10-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9364 | 93.64% |
| Caco-2 | - | 0.7608 | 76.08% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6933 | 69.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9243 | 92.43% |
| OATP1B3 inhibitior | + | 0.9095 | 90.95% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5498 | 54.98% |
| P-glycoprotein inhibitior | + | 0.7256 | 72.56% |
| P-glycoprotein substrate | - | 0.8964 | 89.64% |
| CYP3A4 substrate | + | 0.5377 | 53.77% |
| CYP2C9 substrate | + | 0.6236 | 62.36% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | - | 0.8147 | 81.47% |
| CYP2C9 inhibition | - | 0.5739 | 57.39% |
| CYP2C19 inhibition | - | 0.5672 | 56.72% |
| CYP2D6 inhibition | - | 0.8267 | 82.67% |
| CYP1A2 inhibition | - | 0.8235 | 82.35% |
| CYP2C8 inhibition | - | 0.8637 | 86.37% |
| CYP inhibitory promiscuity | - | 0.5063 | 50.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5220 | 52.20% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.7850 | 78.50% |
| Skin irritation | - | 0.7738 | 77.38% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4858 | 48.58% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6282 | 62.82% |
| skin sensitisation | - | 0.8643 | 86.43% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5648 | 56.48% |
| Acute Oral Toxicity (c) | I | 0.5829 | 58.29% |
| Estrogen receptor binding | + | 0.8083 | 80.83% |
| Androgen receptor binding | + | 0.6078 | 60.78% |
| Thyroid receptor binding | - | 0.5206 | 52.06% |
| Glucocorticoid receptor binding | + | 0.8056 | 80.56% |
| Aromatase binding | + | 0.6326 | 63.26% |
| PPAR gamma | + | 0.5847 | 58.47% |
| Honey bee toxicity | - | 0.8132 | 81.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 98.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.34% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.57% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.82% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.62% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.28% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.37% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.95% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.86% | 86.33% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 81.69% | 96.76% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.36% | 97.14% |
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 | 162975399 |
| LOTUS | LTS0230634 |
| wikiData | Q104919569 |