3,8-Dihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-5-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | 38207348-dc47-4c68-b0ea-a0a7b09732f8 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 3,8-dihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-5-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H44O13/c1-16-23(39)8-10-29(48-16)50-26-9-11-30(49-17(26)2)51-37-18(3)47-28(13-24(37)40)19-6-7-20-33(34(19)42)36(44)21-12-27(46-5)22-14-38(4,45)15-25(41)31(22)32(21)35(20)43/h6-7,12,16-18,24,26,28-30,37,40,42,45H,8-11,13-15H2,1-5H3 |
| InChI Key | BWVRMLFADUBUKQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H44O13 |
| Molecular Weight | 708.70 g/mol |
| Exact Mass | 708.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3,8-Dihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-5-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/7b2cea20-844c-11ee-83f8-09b210ba5cdc.jpg "2D Structure of 3,8-Dihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-5-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9099 | 90.99% |
| Caco-2 | - | 0.8541 | 85.41% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7436 | 74.36% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.8843 | 88.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9496 | 94.96% |
| P-glycoprotein inhibitior | + | 0.7584 | 75.84% |
| P-glycoprotein substrate | + | 0.7596 | 75.96% |
| CYP3A4 substrate | + | 0.7387 | 73.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.8664 | 86.64% |
| CYP2C9 inhibition | - | 0.9439 | 94.39% |
| CYP2C19 inhibition | - | 0.9511 | 95.11% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.6587 | 65.87% |
| CYP2C8 inhibition | + | 0.6720 | 67.20% |
| CYP inhibitory promiscuity | - | 0.9574 | 95.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5801 | 58.01% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9163 | 91.63% |
| Skin irritation | - | 0.7407 | 74.07% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | + | 0.5630 | 56.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4291 | 42.91% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9230 | 92.30% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4694 | 46.94% |
| Acute Oral Toxicity (c) | I | 0.3896 | 38.96% |
| Estrogen receptor binding | + | 0.8731 | 87.31% |
| Androgen receptor binding | + | 0.6802 | 68.02% |
| Thyroid receptor binding | - | 0.5365 | 53.65% |
| Glucocorticoid receptor binding | + | 0.8106 | 81.06% |
| Aromatase binding | + | 0.7690 | 76.90% |
| PPAR gamma | + | 0.6923 | 69.23% |
| Honey bee toxicity | - | 0.7171 | 71.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5251 | 52.51% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 | 99.78% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.11% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.61% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.30% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.09% | 96.77% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.74% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.43% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.39% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.62% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.94% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.58% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.48% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.56% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.81% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.14% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.14% | 97.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.94% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.45% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.41% | 96.43% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 87.66% | 91.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.51% | 96.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.72% | 97.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.12% | 94.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.01% | 82.67% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.39% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.41% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.13% | 92.62% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.09% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.42% | 98.75% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.97% | 94.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.52% | 91.07% |
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 | 75986531 |
| LOTUS | LTS0232171 |
| wikiData | Q103817089 |