Chaetomugilin S
| Internal ID | 9b7cd641-248d-4405-9e91-873e152ab39e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aR,9S,9aS)-5-chloro-9-[(1R,2S)-1-hydroxy-2-methylbutyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h8-13,17-18,20,25H,6-7H2,1-5H3/b9-8+/t12-,13-,17-,18+,20+,23+/m0/s1 |
| InChI Key | GMHISLNOVNIJFP-SZNLKTOTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H29ClO5 |
| Molecular Weight | 420.90 g/mol |
| Exact Mass | 420.1703517 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (1S,10S,12R,13S,14S,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-5-((E,3S)-3-methylpent-1-enyl)-4,11,15-trioxatetracyclo(8.7.0.02,7.012,17)heptadeca-2,5,7-triene-9,16-dione |
| (1S,10S,12R,13S,14S,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione |
| RefChem:124932 |
| 1399093-77-6 |
| CHEBI:202479 |
| (6aR,9S,9aS)-5-chloro-9-[(1R,2S)-1-hydroxy-2-methylbutyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-9,9a-dihydrouro[2,3-h]isochromene-6,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.5686 | 56.86% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6482 | 64.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7957 | 79.57% |
| OATP1B3 inhibitior | + | 0.8562 | 85.62% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8618 | 86.18% |
| P-glycoprotein inhibitior | - | 0.4635 | 46.35% |
| P-glycoprotein substrate | - | 0.7071 | 70.71% |
| CYP3A4 substrate | + | 0.6427 | 64.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8947 | 89.47% |
| CYP3A4 inhibition | - | 0.7344 | 73.44% |
| CYP2C9 inhibition | - | 0.6463 | 64.63% |
| CYP2C19 inhibition | - | 0.7568 | 75.68% |
| CYP2D6 inhibition | - | 0.9098 | 90.98% |
| CYP1A2 inhibition | - | 0.8447 | 84.47% |
| CYP2C8 inhibition | + | 0.5776 | 57.76% |
| CYP inhibitory promiscuity | - | 0.6921 | 69.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Danger | 0.6582 | 65.82% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.5926 | 59.26% |
| Skin corrosion | - | 0.8929 | 89.29% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7339 | 73.39% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6155 | 61.55% |
| skin sensitisation | - | 0.7552 | 75.52% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5536 | 55.36% |
| Acute Oral Toxicity (c) | III | 0.4886 | 48.86% |
| Estrogen receptor binding | + | 0.6777 | 67.77% |
| Androgen receptor binding | + | 0.7581 | 75.81% |
| Thyroid receptor binding | + | 0.5754 | 57.54% |
| Glucocorticoid receptor binding | + | 0.7391 | 73.91% |
| Aromatase binding | + | 0.5792 | 57.92% |
| PPAR gamma | + | 0.6642 | 66.42% |
| Honey bee toxicity | - | 0.7828 | 78.28% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.26% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.82% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.92% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.88% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.16% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.44% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.58% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.87% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.55% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.26% | 94.75% |
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 | 139584568 |
| LOTUS | LTS0048626 |
| wikiData | Q77371613 |