(1S,4R,10S,12S,14S,15S)-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-diene-7-carbaldehyde
| Internal ID | 556dd899-9ce4-4068-ad47-40fe37c88d97 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,4R,10S,12S,14S,15S)-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-diene-7-carbaldehyde |
| SMILES (Canonical) | CC(=C)C1CCC23C(O2)C(CC4(C(O4)C5=CC(=C(C1)O5)C=O)C)OC3=O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@@]23[C@@H](O2)[C@H](C[C@]4([C@H](O4)C5=CC(=C(C1)O5)C=O)C)OC3=O |
| InChI | InChI=1S/C20H22O6/c1-10(2)11-4-5-20-17(26-20)15(24-18(20)22)8-19(3)16(25-19)14-7-12(9-21)13(6-11)23-14/h7,9,11,15-17H,1,4-6,8H2,2-3H3/t11-,15+,16-,17+,19+,20+/m1/s1 |
| InChI Key | VNDMYEXLVMONQH-NPDSWQRFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 81.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,4R,10S,12S,14S,15S)-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-diene-7-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/926ebb50-8691-11ee-9a28-55965c101777.jpg "2D Structure of (1S,4R,10S,12S,14S,15S)-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-diene-7-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.5051 | 50.51% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7603 | 76.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8406 | 84.06% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.5747 | 57.47% |
| P-glycoprotein inhibitior | - | 0.5625 | 56.25% |
| P-glycoprotein substrate | - | 0.5331 | 53.31% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | + | 0.6140 | 61.40% |
| CYP2D6 substrate | - | 0.8561 | 85.61% |
| CYP3A4 inhibition | - | 0.6619 | 66.19% |
| CYP2C9 inhibition | - | 0.8447 | 84.47% |
| CYP2C19 inhibition | - | 0.8122 | 81.22% |
| CYP2D6 inhibition | - | 0.8897 | 88.97% |
| CYP1A2 inhibition | + | 0.6345 | 63.45% |
| CYP2C8 inhibition | - | 0.5577 | 55.77% |
| CYP inhibitory promiscuity | - | 0.9011 | 90.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6248 | 62.48% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9681 | 96.81% |
| Skin irritation | - | 0.6312 | 63.12% |
| Skin corrosion | - | 0.8793 | 87.93% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6419 | 64.19% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7221 | 72.21% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7145 | 71.45% |
| Acute Oral Toxicity (c) | III | 0.4844 | 48.44% |
| Estrogen receptor binding | + | 0.7893 | 78.93% |
| Androgen receptor binding | + | 0.7167 | 71.67% |
| Thyroid receptor binding | + | 0.5595 | 55.95% |
| Glucocorticoid receptor binding | + | 0.7899 | 78.99% |
| Aromatase binding | + | 0.6698 | 66.98% |
| PPAR gamma | + | 0.7253 | 72.53% |
| Honey bee toxicity | - | 0.7627 | 76.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 95.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.36% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.37% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.13% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.01% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.40% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.07% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.97% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.64% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.18% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.68% | 97.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 85.48% | 98.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.12% | 93.40% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.20% | 93.00% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 81.02% | 90.48% |
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 | 162800519 |
| LOTUS | LTS0039376 |
| wikiData | Q105289533 |