9-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-8-hydroxy-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | 1e5f8741-576b-460c-bf56-8289f5621bc3 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 9-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-8-hydroxy-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | CC1C(CCC(O1)OC2(CC3=C(C(=O)C2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)C6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)C)OC9C=CC(=O)C(O9)C |
| SMILES (Isomeric) | CC1C(CCC(O1)OC2(CC3=C(C(=O)C2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)C6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)C)OC9C=CC(=O)C(O9)C |
| InChI | InChI=1S/C43H46O14/c1-18-26(44)10-12-33(51-18)55-29-11-13-34(52-20(29)3)57-43(5)16-22-6-7-24-36(35(22)28(46)17-43)39(48)25-9-8-23(38(47)37(25)40(24)49)30-15-31-41(21(4)50-30)56-42-32(54-31)14-27(45)19(2)53-42/h6-10,12,18-21,29-34,41-42,47H,11,13-17H2,1-5H3 |
| InChI Key | YXQYFVURWVZIMD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H46O14 |
| Molecular Weight | 786.80 g/mol |
| Exact Mass | 786.28875614 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 9-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-8-hydroxy-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/b0c7b290-850e-11ee-bb96-773751b365f2.jpg "2D Structure of 9-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-8-hydroxy-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9457 | 94.57% |
| Caco-2 | - | 0.8527 | 85.27% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7881 | 78.81% |
| OATP2B1 inhibitior | - | 0.5699 | 56.99% |
| OATP1B1 inhibitior | + | 0.8131 | 81.31% |
| OATP1B3 inhibitior | - | 0.2723 | 27.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9788 | 97.88% |
| P-glycoprotein inhibitior | + | 0.7977 | 79.77% |
| P-glycoprotein substrate | + | 0.7916 | 79.16% |
| CYP3A4 substrate | + | 0.7462 | 74.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.8742 | 87.42% |
| CYP2C9 inhibition | - | 0.9203 | 92.03% |
| CYP2C19 inhibition | - | 0.9113 | 91.13% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.6438 | 64.38% |
| CYP2C8 inhibition | + | 0.7302 | 73.02% |
| CYP inhibitory promiscuity | - | 0.8892 | 88.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5550 | 55.50% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9128 | 91.28% |
| Skin irritation | - | 0.7013 | 70.13% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6960 | 69.60% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8960 | 89.60% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5322 | 53.22% |
| Acute Oral Toxicity (c) | I | 0.4356 | 43.56% |
| Estrogen receptor binding | + | 0.8660 | 86.60% |
| Androgen receptor binding | + | 0.7447 | 74.47% |
| Thyroid receptor binding | + | 0.5593 | 55.93% |
| Glucocorticoid receptor binding | + | 0.8388 | 83.88% |
| Aromatase binding | + | 0.7210 | 72.10% |
| PPAR gamma | + | 0.7698 | 76.98% |
| Honey bee toxicity | - | 0.6471 | 64.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 99.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.18% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.18% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.90% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.44% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.16% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.39% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.66% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.64% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.22% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.74% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.39% | 95.62% |
| CHEMBL240 | Q12809 | HERG | 89.92% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.69% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.64% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.07% | 95.64% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.14% | 96.21% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.04% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.86% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.32% | 96.77% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 85.21% | 91.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.85% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.28% | 85.31% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.01% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.83% | 85.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.69% | 96.39% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.64% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.20% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.63% | 97.14% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 80.26% | 96.86% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.19% | 82.67% |
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 | 163026848 |
| LOTUS | LTS0155303 |
| wikiData | Q104202172 |