(-)-alternarilactone A
| Internal ID | 21521c51-538b-4bb0-946b-0cf61bb1b2f6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (1R,2S,11R,13S)-1,6-dihydroxy-8-methoxy-13,15-dimethyl-3,12,14-trioxapentacyclo[11.4.1.02,11.05,10.011,15]octadeca-5(10),6,8-triene-4,17-dione |
| SMILES (Canonical) | CC12CC(=O)C3(CC(O1)(OC24C3OC(=O)C5=C4C=C(C=C5O)OC)C)O |
| SMILES (Isomeric) | C[C@@]12C[C@]3([C@H]4[C@](O1)(C5=C(C(=CC(=C5)OC)O)C(=O)O4)C(O2)(CC3=O)C)O |
| InChI | InChI=1S/C18H18O8/c1-15-6-11(20)17(22)7-16(2,25-15)26-18(15)9-4-8(23-3)5-10(19)12(9)13(21)24-14(17)18/h4-5,14,19,22H,6-7H2,1-3H3/t14-,15?,16-,17-,18+/m0/s1 |
| InChI Key | WLKHTSIFYKYELK-IEBNGJLISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H18O8 |
| Molecular Weight | 362.30 g/mol |
| Exact Mass | 362.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:223436 |
| (1R,2S,11R,13S)-1,6-dihydroxy-8-methoxy-13,15-dimethyl-3,12,14-trioxapentacyclo[11.4.1.02,11.05,10.011,15]octadeca-5(10),6,8-triene-4,17-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9668 | 96.68% |
| Caco-2 | + | 0.4931 | 49.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6770 | 67.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8486 | 84.86% |
| OATP1B3 inhibitior | + | 0.8079 | 80.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6256 | 62.56% |
| P-glycoprotein inhibitior | - | 0.7514 | 75.14% |
| P-glycoprotein substrate | - | 0.7526 | 75.26% |
| CYP3A4 substrate | + | 0.6525 | 65.25% |
| CYP2C9 substrate | - | 0.6121 | 61.21% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.6892 | 68.92% |
| CYP2C9 inhibition | - | 0.9113 | 91.13% |
| CYP2C19 inhibition | - | 0.8862 | 88.62% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.7397 | 73.97% |
| CYP2C8 inhibition | + | 0.4766 | 47.66% |
| CYP inhibitory promiscuity | - | 0.9614 | 96.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4442 | 44.42% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8313 | 83.13% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7894 | 78.94% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5530 | 55.30% |
| skin sensitisation | - | 0.8544 | 85.44% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6939 | 69.39% |
| Acute Oral Toxicity (c) | II | 0.3762 | 37.62% |
| Estrogen receptor binding | + | 0.8241 | 82.41% |
| Androgen receptor binding | + | 0.7565 | 75.65% |
| Thyroid receptor binding | + | 0.5943 | 59.43% |
| Glucocorticoid receptor binding | + | 0.7247 | 72.47% |
| Aromatase binding | + | 0.6719 | 67.19% |
| PPAR gamma | + | 0.7809 | 78.09% |
| Honey bee toxicity | - | 0.8477 | 84.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 | 99.37% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.13% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.51% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.09% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.97% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.95% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.40% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.22% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.46% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.70% | 91.07% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.56% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.28% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.76% | 80.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.71% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.42% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.66% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.62% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720852 |
| LOTUS | LTS0023751 |
| wikiData | Q105308021 |