(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione
| Internal ID | 1d44056b-5320-4b79-8580-512f0486d7f6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O4/c1-12-6-5-7-13(2)10-16-15(14(3)19(22)23-16)11-17(21)20(4)18(24-20)9-8-12/h6,10,15-16,18H,3,5,7-9,11H2,1-2,4H3/b12-6+,13-10+/t15-,16-,18-,20+/m0/s1 |
| InChI Key | JIXLTZWMNACINB-KGQNUFFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8fa652e0-861f-11ee-b0b6-6bd36183ce15.jpg "2D Structure of (1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.5520 | 55.20% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6236 | 62.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9270 | 92.70% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4584 | 45.84% |
| P-glycoprotein inhibitior | - | 0.5590 | 55.90% |
| P-glycoprotein substrate | - | 0.8354 | 83.54% |
| CYP3A4 substrate | + | 0.6264 | 62.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.7719 | 77.19% |
| CYP2C9 inhibition | - | 0.8819 | 88.19% |
| CYP2C19 inhibition | - | 0.8961 | 89.61% |
| CYP2D6 inhibition | - | 0.9488 | 94.88% |
| CYP1A2 inhibition | + | 0.7550 | 75.50% |
| CYP2C8 inhibition | + | 0.5616 | 56.16% |
| CYP inhibitory promiscuity | - | 0.9639 | 96.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5317 | 53.17% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.8114 | 81.14% |
| Skin irritation | + | 0.5147 | 51.47% |
| Skin corrosion | - | 0.8465 | 84.65% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6502 | 65.02% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6068 | 60.68% |
| skin sensitisation | - | 0.7428 | 74.28% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7767 | 77.67% |
| Acute Oral Toxicity (c) | III | 0.5506 | 55.06% |
| Estrogen receptor binding | + | 0.6060 | 60.60% |
| Androgen receptor binding | + | 0.5768 | 57.68% |
| Thyroid receptor binding | - | 0.5943 | 59.43% |
| Glucocorticoid receptor binding | + | 0.7147 | 71.47% |
| Aromatase binding | - | 0.4866 | 48.66% |
| PPAR gamma | - | 0.5064 | 50.64% |
| Honey bee toxicity | - | 0.7932 | 79.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 | 96.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.29% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.97% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.44% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.19% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.77% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.02% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.54% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.08% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.65% | 85.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.76% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.45% | 93.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.16% | 100.00% |
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 | 162901986 |
| LOTUS | LTS0177391 |
| wikiData | Q105129426 |