Hexaricin G
| Internal ID | 2c02a9ae-f717-4454-aff2-eadb58207bf0 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 3,19,26-trihydroxy-7,15-dimethoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione |
| SMILES (Canonical) | CC1(CC2=C(C(=C3C(=C2)CCC4=C3C(=C5C(=C4OC)C(=O)C6=C(C5=O)C=CC=C6O)O)O)C(=O)O1)OC |
| SMILES (Isomeric) | CC1(CC2=C(C(=C3C(=C2)CCC4=C3C(=C5C(=C4OC)C(=O)C6=C(C5=O)C=CC=C6O)O)O)C(=O)O1)OC |
| InChI | InChI=1S/C28H22O9/c1-28(36-3)10-12-9-11-7-8-14-19(16(11)23(31)17(12)27(34)37-28)25(33)20-21(26(14)35-2)24(32)18-13(22(20)30)5-4-6-15(18)29/h4-6,9,29,31,33H,7-8,10H2,1-3H3 |
| InChI Key | PQNWKOACKSFOHA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H22O9 |
| Molecular Weight | 502.50 g/mol |
| Exact Mass | 502.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL4214940 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8461 | 84.61% |
| Caco-2 | - | 0.7089 | 70.89% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7847 | 78.47% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9501 | 95.01% |
| P-glycoprotein inhibitior | + | 0.6479 | 64.79% |
| P-glycoprotein substrate | - | 0.6350 | 63.50% |
| CYP3A4 substrate | + | 0.6826 | 68.26% |
| CYP2C9 substrate | + | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8344 | 83.44% |
| CYP3A4 inhibition | - | 0.8770 | 87.70% |
| CYP2C9 inhibition | - | 0.8872 | 88.72% |
| CYP2C19 inhibition | - | 0.8705 | 87.05% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | + | 0.7259 | 72.59% |
| CYP2C8 inhibition | + | 0.5803 | 58.03% |
| CYP inhibitory promiscuity | - | 0.9336 | 93.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7255 | 72.55% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8136 | 81.36% |
| Skin irritation | - | 0.7786 | 77.86% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4746 | 47.46% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9331 | 93.31% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7725 | 77.25% |
| Acute Oral Toxicity (c) | III | 0.4255 | 42.55% |
| Estrogen receptor binding | + | 0.8600 | 86.00% |
| Androgen receptor binding | + | 0.6096 | 60.96% |
| Thyroid receptor binding | + | 0.5752 | 57.52% |
| Glucocorticoid receptor binding | + | 0.9117 | 91.17% |
| Aromatase binding | + | 0.7923 | 79.23% |
| PPAR gamma | + | 0.7686 | 76.86% |
| Honey bee toxicity | - | 0.8429 | 84.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9716 | 97.16% |
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 | 99.75% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.28% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.51% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.85% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.84% | 94.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 90.69% | 81.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.43% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.62% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.19% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.64% | 98.75% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 87.03% | 91.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.84% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.44% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.94% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.55% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.32% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.32% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.63% | 93.40% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.56% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.43% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590140 |
| LOTUS | LTS0196233 |
| wikiData | Q104195240 |