Deacetylisowortmin A
| Internal ID | cddd223a-d3df-47ad-a875-7ef87077d161 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(3R,6R,7S)-7-hydroxy-7-methyl-8-oxo-3-prop-1-enyl-3,4,5,6-tetrahydro-1H-isochromen-6-yl] 2-hydroxy-4-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O7/c1-5-6-14-8-13-9-18(22(3,26)20(24)16(13)11-28-14)29-21(25)19-12(2)7-15(27-4)10-17(19)23/h5-7,10,14,18,23,26H,8-9,11H2,1-4H3/t14-,18+,22-/m0/s1 |
| InChI Key | PFQLJDQIFFXTFX-OHOGDBNVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| ((3R,6R,7S)-7-hydroxy-7-methyl-8-oxo-3-prop-1-enyl-3,4,5,6-tetrahydro-1H-isochromen-6-yl) 2-hydroxy-4-methoxy-6-methylbenzoate |
| [(3R,6R,7S)-7-hydroxy-7-methyl-8-oxo-3-prop-1-enyl-3,4,5,6-tetrahydro-1H-isochromen-6-yl] 2-hydroxy-4-methoxy-6-methylbenzoate |
| RefChem:131089 |
| CHEBI:200086 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9733 | 97.33% |
| Caco-2 | - | 0.5469 | 54.69% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7240 | 72.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9030 | 90.30% |
| P-glycoprotein inhibitior | - | 0.4605 | 46.05% |
| P-glycoprotein substrate | - | 0.6262 | 62.62% |
| CYP3A4 substrate | + | 0.6558 | 65.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.7823 | 78.23% |
| CYP2C9 inhibition | - | 0.7188 | 71.88% |
| CYP2C19 inhibition | - | 0.6566 | 65.66% |
| CYP2D6 inhibition | - | 0.8584 | 85.84% |
| CYP1A2 inhibition | + | 0.7188 | 71.88% |
| CYP2C8 inhibition | + | 0.5429 | 54.29% |
| CYP inhibitory promiscuity | - | 0.7809 | 78.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6298 | 62.98% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9549 | 95.49% |
| Skin irritation | - | 0.7188 | 71.88% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4755 | 47.55% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7746 | 77.46% |
| Acute Oral Toxicity (c) | III | 0.3650 | 36.50% |
| Estrogen receptor binding | + | 0.8164 | 81.64% |
| Androgen receptor binding | + | 0.5837 | 58.37% |
| Thyroid receptor binding | + | 0.5291 | 52.91% |
| Glucocorticoid receptor binding | + | 0.8176 | 81.76% |
| Aromatase binding | + | 0.6494 | 64.94% |
| PPAR gamma | + | 0.7165 | 71.65% |
| Honey bee toxicity | - | 0.7218 | 72.18% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 99.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.55% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.97% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.52% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.81% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.27% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.27% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.94% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.55% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.25% | 97.53% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.62% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.52% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.46% | 98.95% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.57% | 82.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.20% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.10% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583915 |
| LOTUS | LTS0158268 |
| wikiData | Q75069153 |