(10R,10'R)-wentibianthrone C
| Internal ID | 4a6c3c9d-7a49-4326-8b3c-b7e95e42fae1 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (10R)-1,6-dihydroxy-10-[(9R)-5-hydroxy-2,4-dimethoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-8-methoxy-3-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=C6OC)OC)C=C(C=C3OC)O |
| 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=C6OC)OC)C=C(C=C3OC)O |
| InChI | InChI=1S/C33H28O8/c1-14-6-18-26(20-10-16(34)11-24(40-4)30(20)32(37)28(18)22(35)8-14)27-19-7-15(2)9-23(36)29(19)33(38)31-21(27)12-17(39-3)13-25(31)41-5/h6-13,26-27,34-36H,1-5H3/t26-,27-/m1/s1 |
| InChI Key | BWKZQMHHIFWJID-KAYWLYCHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H28O8 |
| Molecular Weight | 552.60 g/mol |
| Exact Mass | 552.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.5310 | 53.10% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9113 | 91.13% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9251 | 92.51% |
| OATP1B3 inhibitior | + | 0.8341 | 83.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7955 | 79.55% |
| P-glycoprotein inhibitior | + | 0.7545 | 75.45% |
| P-glycoprotein substrate | - | 0.9178 | 91.78% |
| CYP3A4 substrate | + | 0.5424 | 54.24% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.8072 | 80.72% |
| CYP2C9 inhibition | - | 0.6810 | 68.10% |
| CYP2C19 inhibition | - | 0.7951 | 79.51% |
| CYP2D6 inhibition | - | 0.8248 | 82.48% |
| CYP1A2 inhibition | + | 0.8617 | 86.17% |
| CYP2C8 inhibition | + | 0.5700 | 57.00% |
| CYP inhibitory promiscuity | - | 0.5990 | 59.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7729 | 77.29% |
| Carcinogenicity (trinary) | Non-required | 0.5466 | 54.66% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.6495 | 64.95% |
| Skin irritation | - | 0.7703 | 77.03% |
| Skin corrosion | - | 0.9771 | 97.71% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7203 | 72.03% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9707 | 97.07% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7132 | 71.32% |
| Acute Oral Toxicity (c) | II | 0.6321 | 63.21% |
| Estrogen receptor binding | + | 0.7017 | 70.17% |
| Androgen receptor binding | + | 0.7096 | 70.96% |
| Thyroid receptor binding | + | 0.5796 | 57.96% |
| Glucocorticoid receptor binding | + | 0.7350 | 73.50% |
| Aromatase binding | - | 0.6277 | 62.77% |
| PPAR gamma | + | 0.7152 | 71.52% |
| Honey bee toxicity | - | 0.8702 | 87.02% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9789 | 97.89% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.62% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.84% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.47% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.73% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.39% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.68% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.67% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.25% | 85.14% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.81% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.38% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.22% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.68% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.36% | 91.19% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.05% | 92.68% |
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 | 146682323 |
| LOTUS | LTS0095060 |
| wikiData | Q104944393 |