7,9,10-Trihydroxy-3-propyl-6-(7,9,10-trihydroxy-1-oxo-3-propyl-3,4-dihydrobenzo[g]isochromen-6-yl)-3,4-dihydrobenzo[g]isochromen-1-one
| Internal ID | a34dcd8a-5cbb-4d1c-b34d-9c54937537ce |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 7,9,10-trihydroxy-3-propyl-6-(7,9,10-trihydroxy-1-oxo-3-propyl-3,4-dihydrobenzo[g]isochromen-6-yl)-3,4-dihydrobenzo[g]isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30O10/c1-3-5-15-7-13-9-17-25(19(33)11-21(35)27(17)29(37)23(13)31(39)41-15)26-18-10-14-8-16(6-4-2)42-32(40)24(14)30(38)28(18)22(36)12-20(26)34/h9-12,15-16,33-38H,3-8H2,1-2H3 |
| InChI Key | WFWLAZBEASXXJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H30O10 |
| Molecular Weight | 574.60 g/mol |
| Exact Mass | 574.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 5.66 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 7,9,10-Trihydroxy-3-propyl-6-(7,9,10-trihydroxy-1-oxo-3-propyl-3,4-dihydrobenzo[g]isochromen-6-yl)-3,4-dihydrobenzo[g]isochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/ac546160-8426-11ee-ae27-cd4d9d6ec219.jpg "2D Structure of 7,9,10-Trihydroxy-3-propyl-6-(7,9,10-trihydroxy-1-oxo-3-propyl-3,4-dihydrobenzo[g]isochromen-6-yl)-3,4-dihydrobenzo[g]isochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7433 | 74.33% |
| Caco-2 | - | 0.7831 | 78.31% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7837 | 78.37% |
| OATP2B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B1 inhibitior | + | 0.7785 | 77.85% |
| OATP1B3 inhibitior | + | 0.8748 | 87.48% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8264 | 82.64% |
| P-glycoprotein inhibitior | + | 0.7254 | 72.54% |
| P-glycoprotein substrate | - | 0.5810 | 58.10% |
| CYP3A4 substrate | + | 0.5102 | 51.02% |
| CYP2C9 substrate | + | 0.6458 | 64.58% |
| CYP2D6 substrate | - | 0.8473 | 84.73% |
| CYP3A4 inhibition | - | 0.6232 | 62.32% |
| CYP2C9 inhibition | - | 0.5567 | 55.67% |
| CYP2C19 inhibition | - | 0.7900 | 79.00% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.7074 | 70.74% |
| CYP2C8 inhibition | - | 0.8044 | 80.44% |
| CYP inhibitory promiscuity | - | 0.6455 | 64.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6772 | 67.72% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.7697 | 76.97% |
| Skin irritation | - | 0.7854 | 78.54% |
| Skin corrosion | - | 0.9079 | 90.79% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7651 | 76.51% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5771 | 57.71% |
| skin sensitisation | - | 0.8927 | 89.27% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7520 | 75.20% |
| Acute Oral Toxicity (c) | III | 0.3269 | 32.69% |
| Estrogen receptor binding | + | 0.8184 | 81.84% |
| Androgen receptor binding | + | 0.6463 | 64.63% |
| Thyroid receptor binding | - | 0.5250 | 52.50% |
| Glucocorticoid receptor binding | + | 0.6985 | 69.85% |
| Aromatase binding | + | 0.5963 | 59.63% |
| PPAR gamma | + | 0.5551 | 55.51% |
| Honey bee toxicity | - | 0.9355 | 93.55% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 99.26% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.82% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.21% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.00% | 95.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.16% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.92% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.17% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.64% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.22% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.86% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.76% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.22% | 96.21% |
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 | 85445648 |
| LOTUS | LTS0162229 |
| wikiData | Q105304221 |