3,9-Dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
| Internal ID | f243143f-e650-4a6c-9cbb-f238117b6437 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-10-8-20-9-11(10)7-12(21)14(20)18(2)5-4-6-19(3)15(18)13(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3 |
| InChI Key | BSUSNTHCECKPSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,9-Dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/39-dihydroxy-113-dimethyl-6-methylidene-11-oxapentacyclo86115802801317octadecan-12-one.jpg "2D Structure of 3,9-Dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.5138 | 51.38% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7152 | 71.52% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8465 | 84.65% |
| OATP1B3 inhibitior | + | 0.9131 | 91.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5920 | 59.20% |
| BSEP inhibitior | - | 0.8359 | 83.59% |
| P-glycoprotein inhibitior | - | 0.8510 | 85.10% |
| P-glycoprotein substrate | - | 0.6999 | 69.99% |
| CYP3A4 substrate | + | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.7897 | 78.97% |
| CYP3A4 inhibition | - | 0.5923 | 59.23% |
| CYP2C9 inhibition | - | 0.8841 | 88.41% |
| CYP2C19 inhibition | - | 0.7946 | 79.46% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.6559 | 65.59% |
| CYP2C8 inhibition | - | 0.8518 | 85.18% |
| CYP inhibitory promiscuity | - | 0.9145 | 91.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5407 | 54.07% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | + | 0.5907 | 59.07% |
| Skin corrosion | - | 0.9079 | 90.79% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7280 | 72.80% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.7733 | 77.33% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6827 | 68.27% |
| Acute Oral Toxicity (c) | IV | 0.4320 | 43.20% |
| Estrogen receptor binding | + | 0.6302 | 63.02% |
| Androgen receptor binding | + | 0.6246 | 62.46% |
| Thyroid receptor binding | + | 0.5730 | 57.30% |
| Glucocorticoid receptor binding | + | 0.6970 | 69.70% |
| Aromatase binding | + | 0.6374 | 63.74% |
| PPAR gamma | - | 0.5447 | 54.47% |
| Honey bee toxicity | - | 0.7937 | 79.37% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 93.70% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.48% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.38% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.62% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.07% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.37% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.61% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.56% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.84% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.54% | 97.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.85% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.26% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73809965 |
| LOTUS | LTS0271841 |
| wikiData | Q104945432 |