10-[2-(4-Carboxy-3-methylbuta-1,3-dienyl)-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-3-pentyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
| Internal ID | caa8aee8-aa90-46a0-82ee-8cedf8aa5553 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 10-[2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-3-pentyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid |
| SMILES (Canonical) | CCCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)CCC(=O)OC |
| SMILES (Isomeric) | CCCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)CCC(=O)OC |
| InChI | InChI=1S/C38H56O11/c1-7-8-9-21-37(49-36(45)19-18-35(44)46-6)23-24-38(48-32(37)16-12-27(3)25-34(42)43)22-20-29(5)31(47-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-17,25,28-32,39H,7-9,15,18-24H2,1-6H3,(H,40,41)(H,42,43) |
| InChI Key | VKXIEOXVXZBKNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H56O11 |
| Molecular Weight | 688.80 g/mol |
| Exact Mass | 688.38226260 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.61 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 10-[2-(4-Carboxy-3-methylbuta-1,3-dienyl)-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-3-pentyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/48170a60-8704-11ee-9854-b39018466afb.jpg "2D Structure of 10-[2-(4-Carboxy-3-methylbuta-1,3-dienyl)-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-3-pentyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9413 | 94.13% |
| Caco-2 | - | 0.8401 | 84.01% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7777 | 77.77% |
| OATP2B1 inhibitior | + | 0.5671 | 56.71% |
| OATP1B1 inhibitior | + | 0.8158 | 81.58% |
| OATP1B3 inhibitior | + | 0.8860 | 88.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9859 | 98.59% |
| P-glycoprotein inhibitior | + | 0.8187 | 81.87% |
| P-glycoprotein substrate | + | 0.7370 | 73.70% |
| CYP3A4 substrate | + | 0.7152 | 71.52% |
| CYP2C9 substrate | - | 0.8150 | 81.50% |
| CYP2D6 substrate | - | 0.9028 | 90.28% |
| CYP3A4 inhibition | - | 0.7995 | 79.95% |
| CYP2C9 inhibition | - | 0.9447 | 94.47% |
| CYP2C19 inhibition | - | 0.8996 | 89.96% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.9276 | 92.76% |
| CYP2C8 inhibition | + | 0.7270 | 72.70% |
| CYP inhibitory promiscuity | - | 0.9257 | 92.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | - | 0.5961 | 59.61% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4137 | 41.37% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5960 | 59.60% |
| skin sensitisation | - | 0.8365 | 83.65% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6181 | 61.81% |
| Acute Oral Toxicity (c) | III | 0.5444 | 54.44% |
| Estrogen receptor binding | + | 0.8546 | 85.46% |
| Androgen receptor binding | + | 0.6876 | 68.76% |
| Thyroid receptor binding | + | 0.5475 | 54.75% |
| Glucocorticoid receptor binding | + | 0.8232 | 82.32% |
| Aromatase binding | + | 0.6307 | 63.07% |
| PPAR gamma | + | 0.7078 | 70.78% |
| Honey bee toxicity | - | 0.7176 | 71.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 | 98.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.31% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.67% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 93.90% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.89% | 99.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.07% | 97.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.91% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.68% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.91% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.66% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.01% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.98% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.97% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.18% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.96% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.31% | 96.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 87.23% | 91.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.66% | 89.63% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.98% | 97.06% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.96% | 92.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.89% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.87% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.27% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.64% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.63% | 86.33% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 84.35% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.09% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 82.69% | 97.50% |
| CHEMBL268 | P43235 | Cathepsin K | 81.58% | 96.85% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.58% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.57% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.42% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.31% | 94.45% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.15% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.63% | 82.50% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 80.38% | 97.09% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 80.26% | 100.00% |
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 | 76006646 |
| LOTUS | LTS0058173 |
| wikiData | Q104199558 |