1-(5-amino-2-oxo-3a,6a-dihydro-3H-furo[3,2-b]furan-6-yl)-3,7,9,11-tetramethylhexadeca-5,7,11,13-tetraene-1,2-dione
| Internal ID | 6c43b464-57eb-4663-a911-179a4214a094 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 1-(5-amino-2-oxo-3a,6a-dihydro-3H-furo[3,2-b]furan-6-yl)-3,7,9,11-tetramethylhexadeca-5,7,11,13-tetraene-1,2-dione |
| SMILES (Canonical) | CCC=CC=C(C)CC(C)C=C(C)C=CCC(C)C(=O)C(=O)C1=C(OC2C1OC(=O)C2)N |
| SMILES (Isomeric) | CCC=CC=C(C)CC(C)C=C(C)C=CCC(C)C(=O)C(=O)C1=C(OC2C1OC(=O)C2)N |
| InChI | InChI=1S/C26H35NO5/c1-6-7-8-10-16(2)13-18(4)14-17(3)11-9-12-19(5)23(29)24(30)22-25-20(31-26(22)27)15-21(28)32-25/h7-11,14,18-20,25H,6,12-13,15,27H2,1-5H3 |
| InChI Key | ZEPCBSVEBNPRGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H35NO5 |
| Molecular Weight | 441.60 g/mol |
| Exact Mass | 441.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 95.70 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 1-(5-amino-2-oxo-3a,6a-dihydro-3H-furo[3,2-b]furan-6-yl)-3,7,9,11-tetramethylhexadeca-5,7,11,13-tetraene-1,2-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7aac4cb0-8204-11ee-b082-0b38e9126b9a.jpg "2D Structure of 1-(5-amino-2-oxo-3a,6a-dihydro-3H-furo[3,2-b]furan-6-yl)-3,7,9,11-tetramethylhexadeca-5,7,11,13-tetraene-1,2-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9530 | 95.30% |
| Caco-2 | - | 0.5959 | 59.59% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.4003 | 40.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9480 | 94.80% |
| P-glycoprotein inhibitior | + | 0.8624 | 86.24% |
| P-glycoprotein substrate | + | 0.6081 | 60.81% |
| CYP3A4 substrate | + | 0.6172 | 61.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.7455 | 74.55% |
| CYP2C9 inhibition | - | 0.6782 | 67.82% |
| CYP2C19 inhibition | - | 0.7190 | 71.90% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.7148 | 71.48% |
| CYP2C8 inhibition | - | 0.6030 | 60.30% |
| CYP inhibitory promiscuity | - | 0.7803 | 78.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Danger | 0.4065 | 40.65% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9549 | 95.49% |
| Skin irritation | - | 0.7580 | 75.80% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | + | 0.5163 | 51.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8294 | 82.94% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5767 | 57.67% |
| Acute Oral Toxicity (c) | III | 0.5598 | 55.98% |
| Estrogen receptor binding | + | 0.7214 | 72.14% |
| Androgen receptor binding | + | 0.6817 | 68.17% |
| Thyroid receptor binding | + | 0.6441 | 64.41% |
| Glucocorticoid receptor binding | + | 0.7464 | 74.64% |
| Aromatase binding | - | 0.5621 | 56.21% |
| PPAR gamma | + | 0.6428 | 64.28% |
| Honey bee toxicity | - | 0.8611 | 86.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8018 | 80.18% |
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 | 92.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.00% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.12% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.42% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.96% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.57% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.01% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.86% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.63% | 99.35% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.09% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.54% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.22% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.41% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.85% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065016 |
| LOTUS | LTS0254113 |
| wikiData | Q104202338 |