N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-10-methylundeca-2,4,6-trienamide
| Internal ID | 404a73ec-7505-42ba-97f2-c5fa30252d76 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-10-methylundeca-2,4,6-trienamide |
| SMILES (Canonical) | CC(C)CCC=CC=CC=CC(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O |
| SMILES (Isomeric) | CC(C)CCC=CC=CC=CC(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O |
| InChI | InChI=1S/C30H34N2O7/c1-20(2)13-9-5-3-4-6-10-14-24(35)31-21-19-30(38,29-28(39-29)27(21)37)18-12-8-7-11-15-25(36)32-26-22(33)16-17-23(26)34/h3-8,10-12,14-15,18-20,28-29,33,38H,9,13,16-17H2,1-2H3,(H,31,35)(H,32,36) |
| InChI Key | VVOBNOKKAUOIJN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34N2O7 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.23660143 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-10-methylundeca-2,4,6-trienamide](https://plantaedb.com/storage/docs/compounds/2023/11/13dc3500-841a-11ee-9f05-c1bd12ac43c5.jpg "2D Structure of N-[5-hydroxy-5-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-10-methylundeca-2,4,6-trienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6275 | 62.75% |
| Caco-2 | - | 0.8695 | 86.95% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6364 | 63.64% |
| OATP2B1 inhibitior | + | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.8650 | 86.50% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | + | 0.9368 | 93.68% |
| P-glycoprotein inhibitior | + | 0.7511 | 75.11% |
| P-glycoprotein substrate | + | 0.5542 | 55.42% |
| CYP3A4 substrate | + | 0.6783 | 67.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.7848 | 78.48% |
| CYP2C9 inhibition | - | 0.7609 | 76.09% |
| CYP2C19 inhibition | - | 0.7489 | 74.89% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | - | 0.8392 | 83.92% |
| CYP2C8 inhibition | - | 0.6130 | 61.30% |
| CYP inhibitory promiscuity | - | 0.7976 | 79.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6242 | 62.42% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9400 | 94.00% |
| Skin irritation | - | 0.7446 | 74.46% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7965 | 79.65% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5483 | 54.83% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6579 | 65.79% |
| Acute Oral Toxicity (c) | III | 0.5344 | 53.44% |
| Estrogen receptor binding | + | 0.7656 | 76.56% |
| Androgen receptor binding | + | 0.7246 | 72.46% |
| Thyroid receptor binding | + | 0.6204 | 62.04% |
| Glucocorticoid receptor binding | + | 0.6483 | 64.83% |
| Aromatase binding | - | 0.4824 | 48.24% |
| PPAR gamma | + | 0.7221 | 72.21% |
| Honey bee toxicity | - | 0.8478 | 84.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7377 | 73.77% |
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 | 98.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.87% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.82% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.81% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.15% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.38% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.24% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.29% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.03% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.17% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.03% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 82.47% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.84% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.71% | 99.23% |
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 | 197666 |
| LOTUS | LTS0237086 |
| wikiData | Q104199822 |