(2E,10E)-N-[(2R,3S,4aS,8R,8aS)-2,4a-dihydroxy-8-methoxy-8a-methyl-5-oxo-2,3,4,8-tetrahydrochromen-3-yl]dodeca-2,10-dienamide
| Internal ID | ac2fa790-83c8-459a-834b-b4c85b7012b5 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (2E,10E)-N-[(2R,3S,4aS,8R,8aS)-2,4a-dihydroxy-8-methoxy-8a-methyl-5-oxo-2,3,4,8-tetrahydrochromen-3-yl]dodeca-2,10-dienamide |
| SMILES (Canonical) | CC=CCCCCCCC=CC(=O)NC1CC2(C(=O)C=CC(C2(OC1O)C)OC)O |
| SMILES (Isomeric) | C/C=C/CCCCCC/C=C/C(=O)N[C@H]1C[C@]2(C(=O)C=C[C@H]([C@@]2(O[C@H]1O)C)OC)O |
| InChI | InChI=1S/C23H35NO6/c1-4-5-6-7-8-9-10-11-12-13-20(26)24-17-16-23(28)18(25)14-15-19(29-3)22(23,2)30-21(17)27/h4-5,12-15,17,19,21,27-28H,6-11,16H2,1-3H3,(H,24,26)/b5-4+,13-12+/t17-,19+,21+,22-,23+/m0/s1 |
| InChI Key | MXMRCYKZBJVVFS-INLDMCPFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H35NO6 |
| Molecular Weight | 421.50 g/mol |
| Exact Mass | 421.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2E,10E)-N-[(2R,3S,4aS,8R,8aS)-2,4a-dihydroxy-8-methoxy-8a-methyl-5-oxo-2,3,4,8-tetrahydrochromen-3-yl]dodeca-2,10-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/4ea87c70-81eb-11ee-bce3-552695ed9690.jpg "2D Structure of (2E,10E)-N-[(2R,3S,4aS,8R,8aS)-2,4a-dihydroxy-8-methoxy-8a-methyl-5-oxo-2,3,4,8-tetrahydrochromen-3-yl]dodeca-2,10-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7289 | 72.89% |
| Caco-2 | - | 0.7319 | 73.19% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4660 | 46.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8115 | 81.15% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.7619 | 76.19% |
| P-glycoprotein inhibitior | + | 0.5811 | 58.11% |
| P-glycoprotein substrate | + | 0.5448 | 54.48% |
| CYP3A4 substrate | + | 0.6610 | 66.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.8955 | 89.55% |
| CYP2C9 inhibition | - | 0.8970 | 89.70% |
| CYP2C19 inhibition | - | 0.9099 | 90.99% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | - | 0.9106 | 91.06% |
| CYP2C8 inhibition | + | 0.4633 | 46.33% |
| CYP inhibitory promiscuity | - | 0.8464 | 84.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5968 | 59.68% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9669 | 96.69% |
| Skin irritation | - | 0.7413 | 74.13% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7202 | 72.02% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | - | 0.8814 | 88.14% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5803 | 58.03% |
| Acute Oral Toxicity (c) | III | 0.5420 | 54.20% |
| Estrogen receptor binding | + | 0.7746 | 77.46% |
| Androgen receptor binding | + | 0.6083 | 60.83% |
| Thyroid receptor binding | + | 0.6214 | 62.14% |
| Glucocorticoid receptor binding | + | 0.7002 | 70.02% |
| Aromatase binding | + | 0.6086 | 60.86% |
| PPAR gamma | + | 0.5411 | 54.11% |
| Honey bee toxicity | - | 0.7944 | 79.44% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6024 | 60.24% |
| Fish aquatic toxicity | + | 0.7267 | 72.67% |
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 | 99.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.15% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.76% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.44% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.28% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.50% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.94% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.48% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.02% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.67% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.10% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.97% | 91.07% |
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 | 163189000 |
| LOTUS | LTS0188746 |
| wikiData | Q105174356 |