(2E,4E,7S)-7-hydroxy-4-methyl-8-[(2S,6R)-2-[(2S,3S,4S,6R,7S,8S,9S,10S,11S)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2R,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoic acid
| Internal ID | 0ffdac3f-297d-49bf-a539-a723c3315b05 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2E,4E,7S)-7-hydroxy-4-methyl-8-[(2S,6R)-2-[(2S,3S,4S,6R,7S,8S,9S,10S,11S)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2R,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoic acid |
| SMILES (Canonical) | CC1CC(CC(O1)CCC(C)C(C(C)C(C(C)C(CC(C(C)C(CC2CC=CC(O2)CC(CC=C(C)C=CC(=O)O)O)OC)O)O)O)O)OC |
| SMILES (Isomeric) | C[C@H]1C[C@H](C[C@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)[C@@H](C[C@@H]([C@H](C)[C@H](C[C@@H]2CC=C[C@H](O2)C[C@H](C/C=C(\C)/C=C/C(=O)O)O)OC)O)O)O)O)OC |
| InChI | InChI=1S/C39H68O11/c1-23(13-17-37(43)44)12-15-29(40)19-30-10-9-11-31(50-30)21-36(48-8)26(4)34(41)22-35(42)27(5)39(46)28(6)38(45)24(2)14-16-32-20-33(47-7)18-25(3)49-32/h9-10,12-13,17,24-36,38-42,45-46H,11,14-16,18-22H2,1-8H3,(H,43,44)/b17-13+,23-12+/t24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,38-,39-/m0/s1 |
| InChI Key | CFSBHVAVGWXPTQ-HCFIHVNUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H68O11 |
| Molecular Weight | 712.90 g/mol |
| Exact Mass | 712.47616298 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of (2E,4E,7S)-7-hydroxy-4-methyl-8-[(2S,6R)-2-[(2S,3S,4S,6R,7S,8S,9S,10S,11S)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2R,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/99187e40-8576-11ee-ae31-ad886d72fce3.jpg "2D Structure of (2E,4E,7S)-7-hydroxy-4-methyl-8-[(2S,6R)-2-[(2S,3S,4S,6R,7S,8S,9S,10S,11S)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2R,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8401 | 84.01% |
| Caco-2 | - | 0.8707 | 87.07% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7503 | 75.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.8886 | 88.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8664 | 86.64% |
| P-glycoprotein inhibitior | + | 0.6830 | 68.30% |
| P-glycoprotein substrate | + | 0.7146 | 71.46% |
| CYP3A4 substrate | + | 0.7043 | 70.43% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.7629 | 76.29% |
| CYP2C9 inhibition | - | 0.8652 | 86.52% |
| CYP2C19 inhibition | - | 0.7480 | 74.80% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | - | 0.8891 | 88.91% |
| CYP2C8 inhibition | + | 0.5742 | 57.42% |
| CYP inhibitory promiscuity | - | 0.8377 | 83.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9528 | 95.28% |
| Carcinogenicity (trinary) | Non-required | 0.7172 | 71.72% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9147 | 91.47% |
| Skin irritation | - | 0.6946 | 69.46% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6278 | 62.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7373 | 73.73% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8504 | 85.04% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6419 | 64.19% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7773 | 77.73% |
| Acute Oral Toxicity (c) | III | 0.4437 | 44.37% |
| Estrogen receptor binding | + | 0.7383 | 73.83% |
| Androgen receptor binding | + | 0.5736 | 57.36% |
| Thyroid receptor binding | - | 0.5459 | 54.59% |
| Glucocorticoid receptor binding | + | 0.6523 | 65.23% |
| Aromatase binding | + | 0.5675 | 56.75% |
| PPAR gamma | + | 0.6945 | 69.45% |
| Honey bee toxicity | - | 0.6950 | 69.50% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8948 | 89.48% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.09% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.21% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.60% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.42% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.23% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.49% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.88% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.26% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.07% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.97% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.80% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.95% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.80% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.21% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.10% | 91.49% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.99% | 98.75% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.75% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.71% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.60% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.43% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.16% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.09% | 90.71% |
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 | 102001026 |
| LOTUS | LTS0047804 |
| wikiData | Q104250714 |