6-(1-heptyl-6,7,8-trihydroxy-3-oxo-1H-isochromen-4-ylidene)-4,9,10-trihydroxy-3-methylidene-4H-benzo[g]isochromene-1,7-dione
| Internal ID | 12376f9b-0845-4dd8-83ce-0c70d6df7a94 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 6-(1-heptyl-6,7,8-trihydroxy-3-oxo-1H-isochromen-4-ylidene)-4,9,10-trihydroxy-3-methylidene-4H-benzo[g]isochromene-1,7-dione |
| SMILES (Canonical) | CCCCCCCC1C2=C(C(=C(C=C2C(=C3C4=C(C(=CC3=O)O)C(=C5C(=C4)C(C(=C)OC5=O)O)O)C(=O)O1)O)O)O |
| SMILES (Isomeric) | CCCCCCCC1C2=C(C(=C(C=C2C(=C3C4=C(C(=CC3=O)O)C(=C5C(=C4)C(C(=C)OC5=O)O)O)C(=O)O1)O)O)O |
| InChI | InChI=1S/C30H28O11/c1-3-4-5-6-7-8-19-22-14(10-18(33)26(35)28(22)37)23(29(38)41-19)20-13-9-15-24(30(39)40-12(2)25(15)34)27(36)21(13)17(32)11-16(20)31/h9-11,19,25,32-37H,2-8H2,1H3 |
| InChI Key | LWFDDAXTZRKOQW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H28O11 |
| Molecular Weight | 564.50 g/mol |
| Exact Mass | 564.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-(1-heptyl-6,7,8-trihydroxy-3-oxo-1H-isochromen-4-ylidene)-4,9,10-trihydroxy-3-methylidene-4H-benzo[g]isochromene-1,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bd1d07c0-8660-11ee-8549-8368e25d83ff.jpg "2D Structure of 6-(1-heptyl-6,7,8-trihydroxy-3-oxo-1H-isochromen-4-ylidene)-4,9,10-trihydroxy-3-methylidene-4H-benzo[g]isochromene-1,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8274 | 82.74% |
| Caco-2 | - | 0.8798 | 87.98% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6653 | 66.53% |
| OATP2B1 inhibitior | - | 0.5675 | 56.75% |
| OATP1B1 inhibitior | + | 0.7508 | 75.08% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4905 | 49.05% |
| P-glycoprotein inhibitior | + | 0.5943 | 59.43% |
| P-glycoprotein substrate | + | 0.6031 | 60.31% |
| CYP3A4 substrate | + | 0.6761 | 67.61% |
| CYP2C9 substrate | - | 0.6016 | 60.16% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.6376 | 63.76% |
| CYP2C9 inhibition | - | 0.7378 | 73.78% |
| CYP2C19 inhibition | - | 0.6299 | 62.99% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | - | 0.5883 | 58.83% |
| CYP2C8 inhibition | + | 0.7467 | 74.67% |
| CYP inhibitory promiscuity | - | 0.7248 | 72.48% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8274 | 82.74% |
| Skin irritation | - | 0.6937 | 69.37% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4385 | 43.85% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7950 | 79.50% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7092 | 70.92% |
| Acute Oral Toxicity (c) | II | 0.3231 | 32.31% |
| Estrogen receptor binding | + | 0.8085 | 80.85% |
| Androgen receptor binding | + | 0.7908 | 79.08% |
| Thyroid receptor binding | - | 0.5838 | 58.38% |
| Glucocorticoid receptor binding | + | 0.5795 | 57.95% |
| Aromatase binding | + | 0.5731 | 57.31% |
| PPAR gamma | + | 0.5638 | 56.38% |
| Honey bee toxicity | - | 0.8674 | 86.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7592 | 75.92% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.70% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.33% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.33% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.98% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.51% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.86% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.06% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.78% | 85.94% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.95% | 96.37% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.31% | 80.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.91% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.55% | 91.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.83% | 93.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.78% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.19% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.04% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.91% | 96.09% |
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 | 77733954 |
| LOTUS | LTS0166730 |
| wikiData | Q104171388 |