(2S,3R,4S)-2-heptyl-3,4-dihydroxy-6-methoxy-3-methyl-7-methylidene-2,4-dihydropyrano[2,3-c]pyrrol-5-one
| Internal ID | 1388f11c-714b-4cf1-9160-d3b253a77063 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (2S,3R,4S)-2-heptyl-3,4-dihydroxy-6-methoxy-3-methyl-7-methylidene-2,4-dihydropyrano[2,3-c]pyrrol-5-one |
| SMILES (Canonical) | CCCCCCCC1C(C(C2=C(O1)C(=C)N(C2=O)OC)O)(C)O |
| SMILES (Isomeric) | CCCCCCC[C@H]1[C@]([C@H](C2=C(O1)C(=C)N(C2=O)OC)O)(C)O |
| InChI | InChI=1S/C17H27NO5/c1-5-6-7-8-9-10-12-17(3,21)15(19)13-14(23-12)11(2)18(22-4)16(13)20/h12,15,19,21H,2,5-10H2,1,3-4H3/t12-,15-,17-/m0/s1 |
| InChI Key | FLJXRCWDXADIBL-NUTKFTJISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H27NO5 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S)-2-heptyl-3,4-dihydroxy-6-methoxy-3-methyl-7-methylidene-2,4-dihydropyrano[2,3-c]pyrrol-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/147655a0-82ac-11ee-9a26-cf765376ace1.jpg "2D Structure of (2S,3R,4S)-2-heptyl-3,4-dihydroxy-6-methoxy-3-methyl-7-methylidene-2,4-dihydropyrano[2,3-c]pyrrol-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8984 | 89.84% |
| Caco-2 | + | 0.5784 | 57.84% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.6390 | 63.90% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.9097 | 90.97% |
| P-glycoprotein inhibitior | - | 0.7830 | 78.30% |
| P-glycoprotein substrate | - | 0.6351 | 63.51% |
| CYP3A4 substrate | + | 0.6266 | 62.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | - | 0.6703 | 67.03% |
| CYP2C9 inhibition | - | 0.7602 | 76.02% |
| CYP2C19 inhibition | - | 0.7182 | 71.82% |
| CYP2D6 inhibition | - | 0.8773 | 87.73% |
| CYP1A2 inhibition | - | 0.7271 | 72.71% |
| CYP2C8 inhibition | - | 0.7719 | 77.19% |
| CYP inhibitory promiscuity | - | 0.7687 | 76.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4570 | 45.70% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9367 | 93.67% |
| Skin irritation | - | 0.7399 | 73.99% |
| Skin corrosion | - | 0.9114 | 91.14% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5310 | 53.10% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.8283 | 82.83% |
| skin sensitisation | - | 0.8264 | 82.64% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8803 | 88.03% |
| Nephrotoxicity | + | 0.7708 | 77.08% |
| Acute Oral Toxicity (c) | III | 0.5510 | 55.10% |
| Estrogen receptor binding | + | 0.7522 | 75.22% |
| Androgen receptor binding | + | 0.5633 | 56.33% |
| Thyroid receptor binding | + | 0.6196 | 61.96% |
| Glucocorticoid receptor binding | + | 0.6647 | 66.47% |
| Aromatase binding | + | 0.5272 | 52.72% |
| PPAR gamma | + | 0.6579 | 65.79% |
| Honey bee toxicity | - | 0.8287 | 82.87% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7247 | 72.47% |
| Fish aquatic toxicity | + | 0.9359 | 93.59% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.65% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.27% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.37% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.64% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.92% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.96% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.26% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.42% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.81% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.56% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.42% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.64% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.48% | 85.94% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.34% | 93.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.26% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.10% | 92.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.69% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.44% | 94.73% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.23% | 96.43% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.18% | 97.28% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.32% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720553 |
| LOTUS | LTS0229684 |
| wikiData | Q104997180 |