(1S,4R,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8,10-trien-16-one
| Internal ID | 3a331a0c-72e0-4947-90ef-703f6541fd78 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,4R,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8,10-trien-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O4/c1-11(2)14-5-6-20-18(24-20)17(23-19(20)21)8-12(3)7-15-9-13(4)16(10-14)22-15/h7,9,14,17-18H,1,5-6,8,10H2,2-4H3/b12-7-/t14-,17+,18+,20+/m1/s1 |
| InChI Key | WKMAHQNDLPASAD-NRFYTJQCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H24O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 52.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,4R,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8,10-trien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/6d0ed510-85ae-11ee-b96b-dbc6c59fd81a.jpg "2D Structure of (1S,4R,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8,10-trien-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.7734 | 77.34% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6550 | 65.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9218 | 92.18% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.5667 | 56.67% |
| P-glycoprotein inhibitior | - | 0.6255 | 62.55% |
| P-glycoprotein substrate | - | 0.5461 | 54.61% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8231 | 82.31% |
| CYP3A4 inhibition | - | 0.7630 | 76.30% |
| CYP2C9 inhibition | - | 0.8484 | 84.84% |
| CYP2C19 inhibition | - | 0.7530 | 75.30% |
| CYP2D6 inhibition | - | 0.8957 | 89.57% |
| CYP1A2 inhibition | + | 0.6966 | 69.66% |
| CYP2C8 inhibition | - | 0.6929 | 69.29% |
| CYP inhibitory promiscuity | - | 0.8819 | 88.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6153 | 61.53% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9609 | 96.09% |
| Skin irritation | - | 0.6234 | 62.34% |
| Skin corrosion | - | 0.9172 | 91.72% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7033 | 70.33% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.7152 | 71.52% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6833 | 68.33% |
| Acute Oral Toxicity (c) | III | 0.4764 | 47.64% |
| Estrogen receptor binding | + | 0.8283 | 82.83% |
| Androgen receptor binding | + | 0.6845 | 68.45% |
| Thyroid receptor binding | - | 0.5436 | 54.36% |
| Glucocorticoid receptor binding | + | 0.8153 | 81.53% |
| Aromatase binding | + | 0.5320 | 53.20% |
| PPAR gamma | + | 0.7123 | 71.23% |
| Honey bee toxicity | - | 0.8550 | 85.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 | 97.78% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.45% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.93% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.88% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.69% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.63% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.71% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.62% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.18% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.26% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.46% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.51% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.92% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.12% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.89% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.83% | 97.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.78% | 85.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.47% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.29% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.09% | 90.93% |
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 | 46201629 |
| LOTUS | LTS0133249 |
| wikiData | Q105307470 |