5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4,6-dihydroxy-3H-2-benzouran-1-one
| Internal ID | 7b2676c1-f74c-472b-8378-efa878882246 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 5-[(2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4,6-dihydroxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O6/c1-14(6-5-7-15(2)9-11-20(25)23(3,4)28)8-10-16-19(24)12-17-18(21(16)26)13-29-22(17)27/h7-8,12,20,24-26,28H,5-6,9-11,13H2,1-4H3/b14-8+,15-7+/t20-/m0/s1 |
| InChI Key | UGAPAMJJWSEADB-HYLOBTCRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4,6-dihydroxy-3H-2-benzouran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/015a75b0-85ce-11ee-b1f4-11af96936be1.jpg "2D Structure of 5-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4,6-dihydroxy-3H-2-benzouran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | - | 0.6034 | 60.34% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7799 | 77.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8767 | 87.67% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7042 | 70.42% |
| BSEP inhibitior | + | 0.8104 | 81.04% |
| P-glycoprotein inhibitior | - | 0.4778 | 47.78% |
| P-glycoprotein substrate | - | 0.6886 | 68.86% |
| CYP3A4 substrate | + | 0.6145 | 61.45% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.6557 | 65.57% |
| CYP2C9 inhibition | - | 0.6347 | 63.47% |
| CYP2C19 inhibition | - | 0.6694 | 66.94% |
| CYP2D6 inhibition | - | 0.9010 | 90.10% |
| CYP1A2 inhibition | + | 0.6519 | 65.19% |
| CYP2C8 inhibition | - | 0.7452 | 74.52% |
| CYP inhibitory promiscuity | - | 0.8184 | 81.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5976 | 59.76% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8463 | 84.63% |
| Skin irritation | - | 0.6268 | 62.68% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3951 | 39.51% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8131 | 81.31% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8350 | 83.50% |
| Acute Oral Toxicity (c) | III | 0.3636 | 36.36% |
| Estrogen receptor binding | + | 0.6360 | 63.60% |
| Androgen receptor binding | + | 0.5957 | 59.57% |
| Thyroid receptor binding | + | 0.7413 | 74.13% |
| Glucocorticoid receptor binding | + | 0.7185 | 71.85% |
| Aromatase binding | + | 0.7061 | 70.61% |
| PPAR gamma | + | 0.7910 | 79.10% |
| Honey bee toxicity | - | 0.8325 | 83.25% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 99.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.04% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.33% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.23% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.94% | 85.14% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.85% | 92.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.31% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.10% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.99% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.55% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.32% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.75% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.97% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.51% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.16% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.73% | 96.77% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.41% | 97.21% |
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 | 162890655 |
| LOTUS | LTS0178524 |
| wikiData | Q105272220 |