CID 139585671
| Internal ID | 0f37a563-703a-470b-a077-ed9e7fb9d568 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | methyl (2E,4Z,6R,7R,8E,10R,11S,12R,14R)-15-(5-amino-2-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-7-carbamoyloxy-11-hydroxy-6,12-dimethoxy-2,8,10,14-tetramethylpentadeca-2,4,8-trienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44N2O10/c1-16(12-20-26(35)21(31)15-22(33)28(20)40-7)13-24(39-6)25(34)18(3)14-19(4)27(42-30(32)37)23(38-5)11-9-10-17(2)29(36)41-8/h9-11,14-16,18,23-25,27,34H,12-13,31H2,1-8H3,(H2,32,37)/b11-9-,17-10+,19-14+/t16-,18-,23-,24-,25+,27-/m1/s1 |
| InChI Key | HRKSVRIGRTWRMY-HVFGXHJVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44N2O10 |
| Molecular Weight | 592.70 g/mol |
| Exact Mass | 592.29959560 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7963 | 79.63% |
| Caco-2 | - | 0.7838 | 78.38% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6283 | 62.83% |
| OATP2B1 inhibitior | - | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | + | 0.8642 | 86.42% |
| P-glycoprotein substrate | + | 0.7251 | 72.51% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.8275 | 82.75% |
| CYP2C9 inhibition | - | 0.8505 | 85.05% |
| CYP2C19 inhibition | - | 0.7883 | 78.83% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.8141 | 81.41% |
| CYP2C8 inhibition | + | 0.4761 | 47.61% |
| CYP inhibitory promiscuity | - | 0.8637 | 86.37% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.5779 | 57.79% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.7999 | 79.99% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4597 | 45.97% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5193 | 51.93% |
| skin sensitisation | - | 0.8721 | 87.21% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7140 | 71.40% |
| Acute Oral Toxicity (c) | III | 0.6346 | 63.46% |
| Estrogen receptor binding | + | 0.7505 | 75.05% |
| Androgen receptor binding | + | 0.7280 | 72.80% |
| Thyroid receptor binding | + | 0.5146 | 51.46% |
| Glucocorticoid receptor binding | + | 0.7740 | 77.40% |
| Aromatase binding | + | 0.6049 | 60.49% |
| PPAR gamma | + | 0.7316 | 73.16% |
| Honey bee toxicity | - | 0.6853 | 68.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9291 | 92.91% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.89% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.63% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.65% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.94% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.98% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.17% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.86% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.92% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.89% | 97.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.92% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.29% | 90.71% |
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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| PubChem | 139585671 |
| LOTUS | LTS0167888 |
| wikiData | Q77489053 |