10-[4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-3-(2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-10H-anthracen-9-one
| Internal ID | cbc91bb5-fc59-4f31-8276-e2b2fcb64638 |
| Taxonomy | Lignans, neolignans and related compounds > Arylnaphthalene lignans |
| IUPAC Name | 10-[4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-3-(2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-10H-anthracen-9-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2C4C5=CC(=C(C(=C5C(=O)C6=C4C=C(C=C6O)C)O)C7=C8CC(C(C(=O)C8=C(C9=C7C=C(C=C9OC)OC)O)O)(C)O)OC)OC)C1=C2CC(C(C(=O)C2=C(C2=C1C=C(C=C2OC)OC)O)O)(C)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2C4C5=CC(=C(C(=C5C(=O)C6=C4C=C(C=C6O)C)O)C7=C8CC(C(C(=O)C8=C(C9=C7C=C(C=C9OC)OC)O)O)(C)O)OC)OC)C1=C2CC(C(C(=O)C2=C(C2=C1C=C(C=C2OC)OC)O)O)(C)O)O |
| InChI | InChI=1S/C66H58O20/c1-23-11-27-41(31-19-39(85-9)53(59(73)49(31)55(69)45(27)35(67)13-23)43-29-15-25(81-5)17-37(83-7)47(29)57(71)51-33(43)21-65(3,79)63(77)61(51)75)42-28-12-24(2)14-36(68)46(28)56(70)50-32(42)20-40(86-10)54(60(50)74)44-30-16-26(82-6)18-38(84-8)48(30)58(72)52-34(44)22-66(4,80)64(78)62(52)76/h11-20,41-42,63-64,67-68,71-74,77-80H,21-22H2,1-10H3 |
| InChI Key | LIOXJPPHADEFJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C66H58O20 |
| Molecular Weight | 1171.20 g/mol |
| Exact Mass | 1170.35214424 g/mol |
| Topological Polar Surface Area (TPSA) | 326.00 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 7.98 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 10-[4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-3-(2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-10H-anthracen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/8ebf25d0-835d-11ee-80b9-c5045331b6a7.jpg "2D Structure of 10-[4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-3-(2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-10H-anthracen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.8553 | 85.53% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7503 | 75.03% |
| OATP2B1 inhibitior | - | 0.7175 | 71.75% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9798 | 97.98% |
| P-glycoprotein inhibitior | + | 0.7562 | 75.62% |
| P-glycoprotein substrate | - | 0.5635 | 56.35% |
| CYP3A4 substrate | + | 0.6850 | 68.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8110 | 81.10% |
| CYP3A4 inhibition | - | 0.7097 | 70.97% |
| CYP2C9 inhibition | - | 0.9295 | 92.95% |
| CYP2C19 inhibition | - | 0.8668 | 86.68% |
| CYP2D6 inhibition | - | 0.9002 | 90.02% |
| CYP1A2 inhibition | + | 0.6408 | 64.08% |
| CYP2C8 inhibition | + | 0.6007 | 60.07% |
| CYP inhibitory promiscuity | - | 0.9588 | 95.88% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8932 | 89.32% |
| Carcinogenicity (trinary) | Non-required | 0.4948 | 49.48% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.7538 | 75.38% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8032 | 80.32% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8964 | 89.64% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5567 | 55.67% |
| Acute Oral Toxicity (c) | III | 0.5093 | 50.93% |
| Estrogen receptor binding | + | 0.7919 | 79.19% |
| Androgen receptor binding | + | 0.7304 | 73.04% |
| Thyroid receptor binding | + | 0.6413 | 64.13% |
| Glucocorticoid receptor binding | + | 0.7584 | 75.84% |
| Aromatase binding | + | 0.6645 | 66.45% |
| PPAR gamma | + | 0.8009 | 80.09% |
| Honey bee toxicity | - | 0.7322 | 73.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 | 99.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.17% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 97.11% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.69% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.55% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.15% | 91.79% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.88% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.42% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.30% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.11% | 94.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 90.69% | 92.68% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.48% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.55% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.27% | 85.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.32% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.89% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.79% | 93.99% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.61% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.02% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.76% | 91.07% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.68% | 91.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.39% | 95.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.01% | 90.00% |
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 | 139584614 |
| LOTUS | LTS0099567 |
| wikiData | Q77372370 |