Austrocolorone B
| Internal ID | 22223981-4375-4a59-80ac-41bda9cb4947 |
| Taxonomy | Lignans, neolignans and related compounds > Arylnaphthalene lignans |
| IUPAC Name | 10-hydroxy-9-(10-hydroxy-5,7-dimethoxy-2-methyl-1,4-dioxoanthracen-9-yl)-5,7-dimethoxy-2-methylanthracene-1,4-dione |
| SMILES (Canonical) | CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2C1=O)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(C5=O)C)O |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2C1=O)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(C5=O)C)O |
| InChI | InChI=1S/C34H26O10/c1-13-7-19(35)27-29(31(13)37)25(17-9-15(41-3)11-21(43-5)23(17)33(27)39)26-18-10-16(42-4)12-22(44-6)24(18)34(40)28-20(36)8-14(2)32(38)30(26)28/h7-12,39-40H,1-6H3 |
| InChI Key | UKEWGSXGFOEOCK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H26O10 |
| Molecular Weight | 594.60 g/mol |
| Exact Mass | 594.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEBI:214946 |
| 10-hydroxy-9-(10-hydroxy-5,7-dimethoxy-2-methyl-1,4-dioxoanthracen-9-yl)-5,7-dimethoxy-2-methylanthracene-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8744 | 87.44% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.8636 | 86.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8821 | 88.21% |
| P-glycoprotein inhibitior | + | 0.7707 | 77.07% |
| P-glycoprotein substrate | - | 0.8891 | 88.91% |
| CYP3A4 substrate | + | 0.5319 | 53.19% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8458 | 84.58% |
| CYP3A4 inhibition | - | 0.7013 | 70.13% |
| CYP2C9 inhibition | + | 0.7038 | 70.38% |
| CYP2C19 inhibition | + | 0.6787 | 67.87% |
| CYP2D6 inhibition | - | 0.8289 | 82.89% |
| CYP1A2 inhibition | + | 0.8682 | 86.82% |
| CYP2C8 inhibition | - | 0.6920 | 69.20% |
| CYP inhibitory promiscuity | + | 0.8217 | 82.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8152 | 81.52% |
| Carcinogenicity (trinary) | Non-required | 0.5058 | 50.58% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.6473 | 64.73% |
| Skin irritation | - | 0.7414 | 74.14% |
| Skin corrosion | - | 0.9729 | 97.29% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6990 | 69.90% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5695 | 56.95% |
| skin sensitisation | - | 0.8707 | 87.07% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6707 | 67.07% |
| Acute Oral Toxicity (c) | II | 0.4926 | 49.26% |
| Estrogen receptor binding | + | 0.8069 | 80.69% |
| Androgen receptor binding | + | 0.6108 | 61.08% |
| Thyroid receptor binding | - | 0.4889 | 48.89% |
| Glucocorticoid receptor binding | + | 0.6589 | 65.89% |
| Aromatase binding | - | 0.6181 | 61.81% |
| PPAR gamma | + | 0.6973 | 69.73% |
| Honey bee toxicity | - | 0.8683 | 86.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 96.55% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.71% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.42% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.17% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.68% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.98% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.91% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.32% | 99.15% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.07% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.60% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.35% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.82% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.71% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.62% | 98.75% |
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 | 54576325 |
| LOTUS | LTS0166689 |
| wikiData | Q77562189 |