Methyl 7alpha-acetoxydeacetylbotryoloate
| Internal ID | 07914474-8ce0-40ec-a11f-19be0cb3a637 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | methyl (2R,3S,3aS,4S,5R,7S,7aR)-2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O7/c1-9-7-11(21)13-16(3,4)15(25-10(2)20)17(5,8-19)18(13,23)12(9)14(22)24-6/h9,11-13,15,19,21,23H,7-8H2,1-6H3/t9-,11+,12-,13+,15-,17+,18-/m1/s1 |
| InChI Key | LKOUBWVSURQBDA-WTXGEHBBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H30O7 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| methyl (2R,3S,3aS,4S,5R,7S,7aR)-2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate |
| RefChem:157740 |
| Methyl 7a-acetoxydeacetylbotryoloate |
| Methyl 7I+--acetoxydeacetylbotryoloate |
| Methyl 7a-acetoxydeacetylbotryoloic acid |
| Methyl 7I+--acetoxydeacetylbotryoloic acid |
| Methyl 7alpha-acetoxydeacetylbotryoloic acid |
| Methyl (2R,3S,3as,4S,5R,7S,7ar)-2-(acetyloxy)-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-octahydro-1H-indene-4-carboxylic acid |
| CHEBI:205865 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9202 | 92.02% |
| Caco-2 | - | 0.5748 | 57.48% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6895 | 68.95% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | + | 0.9070 | 90.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9660 | 96.60% |
| P-glycoprotein inhibitior | - | 0.7436 | 74.36% |
| P-glycoprotein substrate | - | 0.6115 | 61.15% |
| CYP3A4 substrate | + | 0.6602 | 66.02% |
| CYP2C9 substrate | - | 0.8214 | 82.14% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.8186 | 81.86% |
| CYP2C9 inhibition | - | 0.8278 | 82.78% |
| CYP2C19 inhibition | - | 0.9098 | 90.98% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.8319 | 83.19% |
| CYP2C8 inhibition | - | 0.8501 | 85.01% |
| CYP inhibitory promiscuity | - | 0.9372 | 93.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6468 | 64.68% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8851 | 88.51% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4391 | 43.91% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8526 | 85.26% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6801 | 68.01% |
| Acute Oral Toxicity (c) | III | 0.5666 | 56.66% |
| Estrogen receptor binding | + | 0.8629 | 86.29% |
| Androgen receptor binding | + | 0.7121 | 71.21% |
| Thyroid receptor binding | + | 0.6234 | 62.34% |
| Glucocorticoid receptor binding | - | 0.4871 | 48.71% |
| Aromatase binding | + | 0.5426 | 54.26% |
| PPAR gamma | + | 0.5291 | 52.91% |
| Honey bee toxicity | - | 0.5251 | 52.51% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6748 | 67.48% |
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 | 98.02% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.67% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.41% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.35% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.50% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.45% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.96% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.39% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.05% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.32% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.90% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.98% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.22% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.97% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.73% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.70% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.31% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.28% | 94.80% |
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 | 102034771 |
| LOTUS | LTS0235707 |
| wikiData | Q77514385 |