Hydroxyversicolorone
| Internal ID | de46ca86-6794-408f-bf46-c1420e68b5bc |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (2S,3S)-2,4,6,8-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[2,3-f][1]benzofuran-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1 |
| InChI Key | JGXCLZAVTLWCBF-LXGOIASLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H16O8 |
| Molecular Weight | 384.30 g/mol |
| Exact Mass | 384.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 1'-hydroxyversicolorone |
| 111975-78-1 |
| 2PY83KAI7J |
| (2S,3S)-2,4,6,8-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[2,3-f][1]benzofuran-5,10-dione |
| (2S,3S)-2,4,6,8-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydroanthra[2,3-b]furan-5,10-dione |
| Anthra(2,3-b)furan-5,10-dione, 2,3-dihydro-2,4,6,8-tetrahydroxy-3-(3-oxobutyl)-, (2S-trans)- |
| UNII-2PY83KAI7J |
| CHEBI:71634 |
| DTXSID80920631 |
| C20503 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9410 | 94.10% |
| Caco-2 | - | 0.7861 | 78.61% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7752 | 77.52% |
| OATP2B1 inhibitior | - | 0.7054 | 70.54% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | + | 0.9149 | 91.49% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7386 | 73.86% |
| P-glycoprotein inhibitior | - | 0.7746 | 77.46% |
| P-glycoprotein substrate | - | 0.7664 | 76.64% |
| CYP3A4 substrate | + | 0.5696 | 56.96% |
| CYP2C9 substrate | + | 0.6194 | 61.94% |
| CYP2D6 substrate | - | 0.8278 | 82.78% |
| CYP3A4 inhibition | - | 0.6853 | 68.53% |
| CYP2C9 inhibition | - | 0.5868 | 58.68% |
| CYP2C19 inhibition | - | 0.7321 | 73.21% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | + | 0.5760 | 57.60% |
| CYP2C8 inhibition | - | 0.6321 | 63.21% |
| CYP inhibitory promiscuity | - | 0.6932 | 69.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5605 | 56.05% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.7568 | 75.68% |
| Skin irritation | - | 0.6563 | 65.63% |
| Skin corrosion | - | 0.8455 | 84.55% |
| Ames mutagenesis | + | 0.8064 | 80.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6900 | 69.00% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8643 | 86.43% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4794 | 47.94% |
| Acute Oral Toxicity (c) | I | 0.4999 | 49.99% |
| Estrogen receptor binding | + | 0.7309 | 73.09% |
| Androgen receptor binding | + | 0.5948 | 59.48% |
| Thyroid receptor binding | - | 0.6287 | 62.87% |
| Glucocorticoid receptor binding | + | 0.7083 | 70.83% |
| Aromatase binding | - | 0.5478 | 54.78% |
| PPAR gamma | + | 0.6215 | 62.15% |
| Honey bee toxicity | - | 0.8752 | 87.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 98.63% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.41% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.69% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.89% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.05% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.30% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.07% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.74% | 83.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.71% | 100.00% |
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 | 183380 |
| LOTUS | LTS0173433 |
| wikiData | Q27139772 |