(1R,2S,3S,7S,8S,9S,12Z,14S,17R)-2,7,9-trihydroxy-4,8,12,17-tetramethyl-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-16-one
| Internal ID | 4c44445f-ab3d-4763-a3f3-d4036a0a5c44 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,2S,3S,7S,8S,9S,12Z,14S,17R)-2,7,9-trihydroxy-4,8,12,17-tetramethyl-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O6/c1-10-5-7-12(21)18(3)13(22)8-6-11(2)15(18)16(23)20-14(9-10)25-17(24)19(20,4)26-20/h6,9,12-16,21-23H,5,7-8H2,1-4H3/b10-9-/t12-,13-,14-,15+,16-,18-,19-,20-/m0/s1 |
| InChI Key | ALWWZYJXKOQZBH-ZYMUOCAQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,7S,8S,9S,12Z,14S,17R)-2,7,9-trihydroxy-4,8,12,17-tetramethyl-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/f216b490-8571-11ee-83de-75bed96aaf95.jpg "2D Structure of (1R,2S,3S,7S,8S,9S,12Z,14S,17R)-2,7,9-trihydroxy-4,8,12,17-tetramethyl-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9531 | 95.31% |
| Caco-2 | - | 0.6059 | 60.59% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6205 | 62.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9091 | 90.91% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | - | 0.5633 | 56.33% |
| P-glycoprotein inhibitior | - | 0.7843 | 78.43% |
| P-glycoprotein substrate | - | 0.7785 | 77.85% |
| CYP3A4 substrate | + | 0.6572 | 65.72% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.7144 | 71.44% |
| CYP2C9 inhibition | - | 0.8961 | 89.61% |
| CYP2C19 inhibition | - | 0.9036 | 90.36% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.7948 | 79.48% |
| CYP2C8 inhibition | - | 0.6663 | 66.63% |
| CYP inhibitory promiscuity | - | 0.9174 | 91.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4695 | 46.95% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | + | 0.5521 | 55.21% |
| Skin corrosion | - | 0.8859 | 88.59% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6954 | 69.54% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.8060 | 80.60% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4612 | 46.12% |
| Acute Oral Toxicity (c) | I | 0.4973 | 49.73% |
| Estrogen receptor binding | + | 0.8317 | 83.17% |
| Androgen receptor binding | + | 0.6637 | 66.37% |
| Thyroid receptor binding | + | 0.5548 | 55.48% |
| Glucocorticoid receptor binding | + | 0.7577 | 75.77% |
| Aromatase binding | + | 0.6554 | 65.54% |
| PPAR gamma | + | 0.6359 | 63.59% |
| Honey bee toxicity | - | 0.9013 | 90.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9183 | 91.83% |
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 | 91.36% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.44% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.29% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.71% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.35% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.15% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.06% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.88% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.87% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.65% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.27% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.19% | 94.75% |
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 | 21589221 |
| LOTUS | LTS0090941 |
| wikiData | Q104914411 |