(3R,3aR,4S,5R,7S,7aR)-7-acetyloxy-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylic acid
| Internal ID | 52160050-f510-4b1a-bc3b-ecc34f52f717 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (3R,3aR,4S,5R,7S,7aR)-7-acetyloxy-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O6/c1-9-6-11(23-10(2)19)13-15(3,4)7-16(5,8-18)17(13,22)12(9)14(20)21/h9,11-13,18,22H,6-8H2,1-5H3,(H,20,21)/t9-,11+,12-,13+,16-,17+/m1/s1 |
| InChI Key | OLOQSHYLOVYRGK-PVRLMWQOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H28O6 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9133 | 91.33% |
| Caco-2 | - | 0.5353 | 53.53% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7890 | 78.90% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9130 | 91.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein inhibitior | - | 0.8656 | 86.56% |
| P-glycoprotein substrate | - | 0.7950 | 79.50% |
| CYP3A4 substrate | + | 0.6166 | 61.66% |
| CYP2C9 substrate | + | 0.5482 | 54.82% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.8818 | 88.18% |
| CYP2C9 inhibition | - | 0.8266 | 82.66% |
| CYP2C19 inhibition | - | 0.8959 | 89.59% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | - | 0.8344 | 83.44% |
| CYP2C8 inhibition | - | 0.7700 | 77.00% |
| CYP inhibitory promiscuity | - | 0.9205 | 92.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.6414 | 64.14% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8580 | 85.80% |
| Skin irritation | - | 0.7820 | 78.20% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5248 | 52.48% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5666 | 56.66% |
| skin sensitisation | - | 0.8685 | 86.85% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5344 | 53.44% |
| Acute Oral Toxicity (c) | III | 0.5354 | 53.54% |
| Estrogen receptor binding | + | 0.8987 | 89.87% |
| Androgen receptor binding | + | 0.6563 | 65.63% |
| Thyroid receptor binding | + | 0.5759 | 57.59% |
| Glucocorticoid receptor binding | - | 0.5220 | 52.20% |
| Aromatase binding | - | 0.5848 | 58.48% |
| PPAR gamma | - | 0.5407 | 54.07% |
| Honey bee toxicity | - | 0.7517 | 75.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9185 | 91.85% |
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 | 97.01% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.10% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.18% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.13% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.34% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.84% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.99% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.50% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.48% | 97.09% |
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 | 162920466 |
| LOTUS | LTS0256973 |
| wikiData | Q105194079 |