(6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one
| Internal ID | aa7c0767-e77f-47f9-b0a6-ca6395f70981 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O3/c1-15(2)12-18(22)13-17(4)9-6-8-16(3)10-7-11-20(5)19(14-21)23-20/h9-10,12,19,21H,6-8,11,13-14H2,1-5H3/b16-10+,17-9+/t19-,20-/m0/s1 |
| InChI Key | KHIGQKHDPOLRRR-GIRNQLJLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/75a64ee0-855e-11ee-82fa-f97f7047acd8.jpg "2D Structure of (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9635 | 96.35% |
| Caco-2 | + | 0.7029 | 70.29% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7299 | 72.99% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9022 | 90.22% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8524 | 85.24% |
| P-glycoprotein inhibitior | - | 0.6987 | 69.87% |
| P-glycoprotein substrate | - | 0.7024 | 70.24% |
| CYP3A4 substrate | + | 0.5876 | 58.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8642 | 86.42% |
| CYP3A4 inhibition | - | 0.8180 | 81.80% |
| CYP2C9 inhibition | - | 0.6455 | 64.55% |
| CYP2C19 inhibition | - | 0.7020 | 70.20% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | - | 0.6509 | 65.09% |
| CYP2C8 inhibition | - | 0.8744 | 87.44% |
| CYP inhibitory promiscuity | - | 0.8558 | 85.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6196 | 61.96% |
| Eye corrosion | - | 0.9572 | 95.72% |
| Eye irritation | - | 0.7694 | 76.94% |
| Skin irritation | - | 0.5771 | 57.71% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7323 | 73.23% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6319 | 63.19% |
| skin sensitisation | + | 0.5117 | 51.17% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7221 | 72.21% |
| Acute Oral Toxicity (c) | III | 0.5635 | 56.35% |
| Estrogen receptor binding | - | 0.5725 | 57.25% |
| Androgen receptor binding | - | 0.5486 | 54.86% |
| Thyroid receptor binding | + | 0.7237 | 72.37% |
| Glucocorticoid receptor binding | - | 0.4721 | 47.21% |
| Aromatase binding | + | 0.5960 | 59.60% |
| PPAR gamma | + | 0.7539 | 75.39% |
| Honey bee toxicity | - | 0.8181 | 81.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8471 | 84.71% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.26% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.18% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.55% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.44% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.32% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.15% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.50% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.45% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.36% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.04% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.13% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.11% | 98.95% |
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 | 163025588 |
| LOTUS | LTS0194855 |
| wikiData | Q105141159 |