4,6,9,10,10,11-Hexahydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-2,8-dimethoxy-9-methyl-7,8-dihydrotetracene-5,12-dione
| Internal ID | 2fec202c-ce37-477d-b592-1b7ecac4df1c |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 4,6,9,10,10,11-hexahydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-2,8-dimethoxy-9-methyl-7,8-dihydrotetracene-5,12-dione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(C3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)O)(O)O)(C)O)OC)OC)O)OC |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(C3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)O)(O)O)(C)O)OC)OC)O)OC |
| InChI | InChI=1S/C29H34O15/c1-9-23(40-4)22(35)25(41-5)27(43-9)44-24-16-17(29(37,38)28(2,36)26(24)42-6)21(34)14-15(20(16)33)19(32)13-11(18(14)31)7-10(39-3)8-12(13)30/h7-9,22-27,30,33-38H,1-6H3 |
| InChI Key | IZQVNZLLMTWQNY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O15 |
| Molecular Weight | 622.60 g/mol |
| Exact Mass | 622.18977037 g/mol |
| Topological Polar Surface Area (TPSA) | 231.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.30 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7058 | 70.58% |
| Caco-2 | - | 0.8413 | 84.13% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5139 | 51.39% |
| OATP2B1 inhibitior | - | 0.5729 | 57.29% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7112 | 71.12% |
| P-glycoprotein inhibitior | + | 0.6373 | 63.73% |
| P-glycoprotein substrate | + | 0.5162 | 51.62% |
| CYP3A4 substrate | + | 0.6831 | 68.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8502 | 85.02% |
| CYP3A4 inhibition | - | 0.8421 | 84.21% |
| CYP2C9 inhibition | - | 0.9864 | 98.64% |
| CYP2C19 inhibition | - | 0.9646 | 96.46% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.7075 | 70.75% |
| CYP2C8 inhibition | + | 0.5537 | 55.37% |
| CYP inhibitory promiscuity | - | 0.9147 | 91.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6057 | 60.57% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8851 | 88.51% |
| Skin irritation | - | 0.7447 | 74.47% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6240 | 62.40% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.9088 | 90.88% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7322 | 73.22% |
| Acute Oral Toxicity (c) | III | 0.5362 | 53.62% |
| Estrogen receptor binding | + | 0.8340 | 83.40% |
| Androgen receptor binding | + | 0.6742 | 67.42% |
| Thyroid receptor binding | + | 0.5650 | 56.50% |
| Glucocorticoid receptor binding | + | 0.7231 | 72.31% |
| Aromatase binding | + | 0.7097 | 70.97% |
| PPAR gamma | + | 0.7819 | 78.19% |
| Honey bee toxicity | - | 0.7415 | 74.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9418 | 94.18% |
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 | 99.59% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.56% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.79% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.73% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.36% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.89% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.52% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.17% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.12% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.98% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.15% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.06% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.35% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.07% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.91% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.30% | 94.42% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.68% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.64% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.49% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.28% | 96.38% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.77% | 88.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.47% | 95.89% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.55% | 95.53% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.13% | 85.31% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.71% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.44% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.12% | 97.36% |
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 | 162864175 |
| LOTUS | LTS0089093 |
| wikiData | Q104169295 |