Seco-Chaetomugilin D
| Internal ID | 518f127b-82da-4254-b60d-b98b9e7170c9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | methyl (6aS,8R,9R,9aS)-5-chloro-8-hydroxy-8-[(2R,3R)-3-hydroxybutan-2-yl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C(C(O3)(C(C)C(C)O)O)C(=O)OC)C)Cl |
| SMILES (Isomeric) | CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]([C@](O3)([C@H](C)[C@@H](C)O)O)C(=O)OC)C)Cl |
| InChI | InChI=1S/C24H31ClO7/c1-7-12(2)8-9-15-10-16-17(11-31-15)18-19(22(28)30-6)24(29,13(3)14(4)26)32-23(18,5)21(27)20(16)25/h8-14,18-19,26,29H,7H2,1-6H3/b9-8+/t12-,13+,14+,18+,19-,23-,24+/m0/s1 |
| InChI Key | YNPCOGQBGAEJQN-OPLDBLFRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H31ClO7 |
| Molecular Weight | 466.90 g/mol |
| Exact Mass | 466.1758310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | - | 0.5580 | 55.80% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5864 | 58.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7848 | 78.48% |
| OATP1B3 inhibitior | + | 0.8544 | 85.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8090 | 80.90% |
| P-glycoprotein inhibitior | + | 0.5918 | 59.18% |
| P-glycoprotein substrate | - | 0.5905 | 59.05% |
| CYP3A4 substrate | + | 0.6967 | 69.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.6856 | 68.56% |
| CYP2C9 inhibition | - | 0.7339 | 73.39% |
| CYP2C19 inhibition | - | 0.7838 | 78.38% |
| CYP2D6 inhibition | - | 0.8793 | 87.93% |
| CYP1A2 inhibition | - | 0.8708 | 87.08% |
| CYP2C8 inhibition | + | 0.6429 | 64.29% |
| CYP inhibitory promiscuity | + | 0.5870 | 58.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8919 | 89.19% |
| Carcinogenicity (trinary) | Danger | 0.7520 | 75.20% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9620 | 96.20% |
| Skin irritation | - | 0.6448 | 64.48% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.7948 | 79.48% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6209 | 62.09% |
| Acute Oral Toxicity (c) | III | 0.5079 | 50.79% |
| Estrogen receptor binding | + | 0.7922 | 79.22% |
| Androgen receptor binding | + | 0.7354 | 73.54% |
| Thyroid receptor binding | + | 0.6687 | 66.87% |
| Glucocorticoid receptor binding | + | 0.8350 | 83.50% |
| Aromatase binding | + | 0.6668 | 66.68% |
| PPAR gamma | + | 0.7006 | 70.06% |
| Honey bee toxicity | - | 0.6821 | 68.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6452 | 64.52% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 | 98.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.19% | 86.92% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.39% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.02% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.49% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.14% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.14% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.12% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.51% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.18% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.90% | 86.33% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 83.69% | 97.78% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.30% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.23% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.09% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.93% | 97.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.00% | 92.86% |
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 | 139586595 |
| LOTUS | LTS0231550 |
| wikiData | Q77510009 |