(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one
| Internal ID | 8b5d86cf-fddd-4267-9f67-835a71a0ed65 |
| 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-dien-17-one |
| SMILES (Canonical) | CC1=CCCC(=CC2C(CCC3(C(O3)CC1)C)C(=C)C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/[C@H]2[C@@H](CC[C@]3([C@@H](O3)CC1)C)C(=C)C(=O)O2)/C |
| InChI | InChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)10-11-20(4)18(23-20)9-8-13/h6,12,16-18H,3,5,7-11H2,1-2,4H3/b13-6+,14-12+/t16-,17-,18-,20-/m0/s1 |
| InChI Key | KNZOPMLSEIFABA-CKNPIIBDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 3 |
| 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-dien-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/d3a8d6a0-862a-11ee-b641-0bd76f140fe7.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-dien-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.6740 | 67.40% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5654 | 56.54% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4821 | 48.21% |
| P-glycoprotein inhibitior | - | 0.5652 | 56.52% |
| P-glycoprotein substrate | - | 0.8462 | 84.62% |
| CYP3A4 substrate | + | 0.6330 | 63.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | - | 0.7523 | 75.23% |
| CYP2C9 inhibition | - | 0.8756 | 87.56% |
| CYP2C19 inhibition | - | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.9418 | 94.18% |
| CYP1A2 inhibition | + | 0.8532 | 85.32% |
| CYP2C8 inhibition | - | 0.5600 | 56.00% |
| CYP inhibitory promiscuity | - | 0.9247 | 92.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5652 | 56.52% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | - | 0.8305 | 83.05% |
| Skin irritation | + | 0.4903 | 49.03% |
| Skin corrosion | - | 0.9027 | 90.27% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6713 | 67.13% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5543 | 55.43% |
| skin sensitisation | - | 0.5577 | 55.77% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6170 | 61.70% |
| Acute Oral Toxicity (c) | III | 0.6181 | 61.81% |
| Estrogen receptor binding | + | 0.6870 | 68.70% |
| Androgen receptor binding | + | 0.6507 | 65.07% |
| Thyroid receptor binding | - | 0.5397 | 53.97% |
| Glucocorticoid receptor binding | + | 0.8013 | 80.13% |
| Aromatase binding | + | 0.5360 | 53.60% |
| PPAR gamma | + | 0.5515 | 55.15% |
| Honey bee toxicity | - | 0.8094 | 80.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.29% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.85% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.05% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.79% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.58% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.39% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.07% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 82.96% | 88.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.35% | 99.23% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.18% | 96.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.92% | 93.99% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.79% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.47% | 97.14% |
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 | 15602592 |
| LOTUS | LTS0023474 |
| wikiData | Q105143693 |