(10S)-10-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
| Internal ID | bab2a7c5-2d21-4706-97fd-c67dd44fdecc |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (10S)-10-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=CC=C3O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=CC=C3O |
| InChI | InChI=1S/C30H22O7/c1-12-6-16-23(15-4-3-5-19(32)25(15)29(36)26(16)20(33)8-12)24-17-7-13(2)9-21(34)27(17)30(37)28-18(24)10-14(31)11-22(28)35/h3-11,23-24,31-35H,1-2H3/t23-,24+/m1/s1 |
| InChI Key | VUUFXTUVVIEIMH-RPWUZVMVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H22O7 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (10S)-10-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one](https://plantaedb.com/storage/docs/compounds/2023/07/a16eb300-257e-11ee-814f-f94f0e6887af.jpg "2D Structure of (10S)-10-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.5428 | 54.28% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8606 | 86.06% |
| OATP2B1 inhibitior | - | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.9003 | 90.03% |
| OATP1B3 inhibitior | + | 0.8447 | 84.47% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6496 | 64.96% |
| P-glycoprotein inhibitior | - | 0.5760 | 57.60% |
| P-glycoprotein substrate | - | 0.9198 | 91.98% |
| CYP3A4 substrate | + | 0.5211 | 52.11% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8240 | 82.40% |
| CYP3A4 inhibition | + | 0.5524 | 55.24% |
| CYP2C9 inhibition | + | 0.8601 | 86.01% |
| CYP2C19 inhibition | - | 0.5507 | 55.07% |
| CYP2D6 inhibition | - | 0.6835 | 68.35% |
| CYP1A2 inhibition | + | 0.8675 | 86.75% |
| CYP2C8 inhibition | + | 0.4732 | 47.32% |
| CYP inhibitory promiscuity | - | 0.5054 | 50.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8196 | 81.96% |
| Carcinogenicity (trinary) | Non-required | 0.6526 | 65.26% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | + | 0.5603 | 56.03% |
| Skin irritation | - | 0.5707 | 57.07% |
| Skin corrosion | - | 0.9066 | 90.66% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7829 | 78.29% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.9000 | 90.00% |
| skin sensitisation | - | 0.8811 | 88.11% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6820 | 68.20% |
| Acute Oral Toxicity (c) | III | 0.7787 | 77.87% |
| Estrogen receptor binding | + | 0.7495 | 74.95% |
| Androgen receptor binding | + | 0.7299 | 72.99% |
| Thyroid receptor binding | - | 0.5501 | 55.01% |
| Glucocorticoid receptor binding | + | 0.7257 | 72.57% |
| Aromatase binding | - | 0.6631 | 66.31% |
| PPAR gamma | + | 0.7591 | 75.91% |
| Honey bee toxicity | - | 0.9302 | 93.02% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.85% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.55% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.41% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.39% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.55% | 96.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.24% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.06% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.72% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.19% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.93% | 91.49% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.79% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.02% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.89% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44567184 |
| NPASS | NPC313047 |
| ChEMBL | CHEMBL518071 |