[7-Hydroxy-3,7,11-trimethyl-1-[2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate
| Internal ID | a63b440c-be88-4366-9c9a-e317b0c7a275 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [7-hydroxy-3,7,11-trimethyl-1-[2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H60O15/c1-19(2)9-8-12-34(7,44)27(49-33-31(43)30(42)29(41)26(17-36)48-33)15-25(47-22(6)37)21(5)11-14-46-32(28(40)23(38)16-35)24(39)18-45-13-10-20(3)4/h9-11,23-33,35-36,38-44H,8,12-18H2,1-7H3 |
| InChI Key | UOOFXJVJPNMEGM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H60O15 |
| Molecular Weight | 708.80 g/mol |
| Exact Mass | 708.39322120 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.62 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of [7-Hydroxy-3,7,11-trimethyl-1-[2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/39497220-8041-11ee-9b73-d11dada18876.jpg "2D Structure of [7-Hydroxy-3,7,11-trimethyl-1-[2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6198 | 61.98% |
| Caco-2 | - | 0.8750 | 87.50% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8722 | 87.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | + | 0.8166 | 81.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6026 | 60.26% |
| BSEP inhibitior | + | 0.7992 | 79.92% |
| P-glycoprotein inhibitior | + | 0.6947 | 69.47% |
| P-glycoprotein substrate | + | 0.5160 | 51.60% |
| CYP3A4 substrate | + | 0.6980 | 69.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8951 | 89.51% |
| CYP3A4 inhibition | - | 0.9084 | 90.84% |
| CYP2C9 inhibition | - | 0.8123 | 81.23% |
| CYP2C19 inhibition | - | 0.8267 | 82.67% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.8644 | 86.44% |
| CYP2C8 inhibition | + | 0.5499 | 54.99% |
| CYP inhibitory promiscuity | - | 0.9828 | 98.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6882 | 68.82% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9190 | 91.90% |
| Skin irritation | - | 0.7140 | 71.40% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7278 | 72.78% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5593 | 55.93% |
| skin sensitisation | - | 0.8063 | 80.63% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4850 | 48.50% |
| Acute Oral Toxicity (c) | III | 0.6731 | 67.31% |
| Estrogen receptor binding | + | 0.7884 | 78.84% |
| Androgen receptor binding | - | 0.5450 | 54.50% |
| Thyroid receptor binding | - | 0.5347 | 53.47% |
| Glucocorticoid receptor binding | + | 0.6407 | 64.07% |
| Aromatase binding | + | 0.5703 | 57.03% |
| PPAR gamma | + | 0.7048 | 70.48% |
| Honey bee toxicity | - | 0.6846 | 68.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8372 | 83.72% |
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 | 96.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.43% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.12% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.51% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.58% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.32% | 91.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.95% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.09% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.49% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.56% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.41% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.87% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.44% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.30% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.17% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.14% | 82.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.01% | 89.34% |
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 | 76035787 |
| LOTUS | LTS0010352 |
| wikiData | Q104198490 |