(7E,15E,19E)-4,6,12,18-Tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one
| Internal ID | ff5b5096-9845-4c9e-87c5-d64bae2818b7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one |
| SMILES (Canonical) | CC1C=CC(CC=CCCC(CC(=C)CC=CC(CC(CC(=O)OC1C=CC(=CC=CCC=C)C)O)O)O)O |
| SMILES (Isomeric) | CC1/C=C/C(C/C=C/CCC(CC(=C)C/C=C/C(CC(CC(=O)OC1/C=C/C(=C\C=C/CC=C)/C)O)O)O)O |
| InChI | InChI=1S/C33H48O6/c1-5-6-7-9-13-25(2)18-21-32-27(4)19-20-28(34)15-10-8-11-16-29(35)22-26(3)14-12-17-30(36)23-31(37)24-33(38)39-32/h5,7-10,12-13,17-21,27-32,34-37H,1,3,6,11,14-16,22-24H2,2,4H3/b9-7-,10-8+,17-12+,20-19+,21-18+,25-13- |
| InChI Key | GXWAJHCYRDABLE-SMHIWBEXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H48O6 |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| (7E,15E,19E)-4,6,12,18-Tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one |
![2D Structure of (7E,15E,19E)-4,6,12,18-Tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/878053d0-853a-11ee-8042-dd67ec7f4b26.jpg "2D Structure of (7E,15E,19E)-4,6,12,18-Tetrahydroxy-21-methyl-10-methylidene-22-[(1E,3Z,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7900 | 79.00% |
| Caco-2 | - | 0.8129 | 81.29% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7669 | 76.69% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.7853 | 78.53% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9716 | 97.16% |
| P-glycoprotein inhibitior | + | 0.7409 | 74.09% |
| P-glycoprotein substrate | + | 0.6470 | 64.70% |
| CYP3A4 substrate | + | 0.6915 | 69.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.6828 | 68.28% |
| CYP2C9 inhibition | - | 0.9159 | 91.59% |
| CYP2C19 inhibition | - | 0.6852 | 68.52% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.9187 | 91.87% |
| CYP2C8 inhibition | + | 0.5951 | 59.51% |
| CYP inhibitory promiscuity | - | 0.9241 | 92.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8853 | 88.53% |
| Carcinogenicity (trinary) | Non-required | 0.7041 | 70.41% |
| Eye corrosion | - | 0.9589 | 95.89% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.6877 | 68.77% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.6037 | 60.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8944 | 89.44% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7492 | 74.92% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6188 | 61.88% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7345 | 73.45% |
| Acute Oral Toxicity (c) | III | 0.5544 | 55.44% |
| Estrogen receptor binding | + | 0.7759 | 77.59% |
| Androgen receptor binding | + | 0.5674 | 56.74% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6465 | 64.65% |
| Aromatase binding | - | 0.5089 | 50.89% |
| PPAR gamma | + | 0.6470 | 64.70% |
| Honey bee toxicity | - | 0.7576 | 75.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8854 | 88.54% |
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 | 98.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.12% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.05% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.75% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.87% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.84% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.64% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.38% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.76% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.87% | 99.23% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.72% | 97.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.60% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.20% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10030210 |
| LOTUS | LTS0166014 |
| wikiData | Q77281168 |