CID 5231961
| Internal ID | 77457682-bff7-43c3-aaa6-49ba467a56a8 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 8,10,14,23,25,28-hexahydroxy-6,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone |
| SMILES (Canonical) | COC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)OC)O)C6=O)O)O)O |
| SMILES (Isomeric) | COC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)OC)O)C6=O)O)O)O |
| InChI | InChI=1S/C30H22O12/c1-41-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(42-2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3 |
| InChI Key | XCVVPOULTLHKLV-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C30H22O12 |
| Molecular Weight | 574.50 g/mol |
| Exact Mass | 574.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.8120 | 81.20% |
| Blood Brain Barrier | - | 0.6129 | 61.29% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7898 | 78.98% |
| OATP2B1 inhibitior | + | 0.5750 | 57.50% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.5296 | 52.96% |
| P-glycoprotein inhibitior | + | 0.6203 | 62.03% |
| P-glycoprotein substrate | - | 0.8464 | 84.64% |
| CYP3A4 substrate | + | 0.5806 | 58.06% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8233 | 82.33% |
| CYP3A4 inhibition | - | 0.6455 | 64.55% |
| CYP2C9 inhibition | + | 0.7518 | 75.18% |
| CYP2C19 inhibition | + | 0.5618 | 56.18% |
| CYP2D6 inhibition | - | 0.7579 | 75.79% |
| CYP1A2 inhibition | + | 0.7182 | 71.82% |
| CYP2C8 inhibition | - | 0.5975 | 59.75% |
| CYP inhibitory promiscuity | + | 0.7411 | 74.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8554 | 85.54% |
| Carcinogenicity (trinary) | Non-required | 0.5261 | 52.61% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8163 | 81.63% |
| Skin irritation | - | 0.7058 | 70.58% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4585 | 45.85% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7749 | 77.49% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7517 | 75.17% |
| Acute Oral Toxicity (c) | III | 0.4296 | 42.96% |
| Estrogen receptor binding | + | 0.7803 | 78.03% |
| Androgen receptor binding | + | 0.7000 | 70.00% |
| Thyroid receptor binding | + | 0.5467 | 54.67% |
| Glucocorticoid receptor binding | + | 0.6635 | 66.35% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7292 | 72.92% |
| Honey bee toxicity | - | 0.8197 | 81.97% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 | 96.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.87% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.69% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.72% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.36% | 96.12% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.39% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.70% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.87% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.78% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.64% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.63% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 83.37% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.24% | 93.40% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.81% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.75% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.34% | 86.33% |
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 | 5231961 |
| LOTUS | LTS0047870 |
| wikiData | Q104200851 |