methyl 5-hydroxy-3-(hydroxymethyl)-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolane-2-carboxylate
| Internal ID | 687d6144-8739-45ac-a172-adc606b98e85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | methyl 5-hydroxy-3-(hydroxymethyl)-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O5/c1-12-7-6-9-20(2,3)14-8-10-21(4,15(12)14)16-13(11-22)17(19(24)25-5)26-18(16)23/h13-18,22-23H,1,6-11H2,2-5H3 |
| InChI Key | HPQVDDUSDREVAN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O5 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9605 | 96.05% |
| Caco-2 | + | 0.5181 | 51.81% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6943 | 69.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8146 | 81.46% |
| OATP1B3 inhibitior | + | 0.9050 | 90.50% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8399 | 83.99% |
| P-glycoprotein inhibitior | - | 0.8017 | 80.17% |
| P-glycoprotein substrate | - | 0.8141 | 81.41% |
| CYP3A4 substrate | + | 0.7074 | 70.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.5227 | 52.27% |
| CYP2C9 inhibition | - | 0.5429 | 54.29% |
| CYP2C19 inhibition | - | 0.6715 | 67.15% |
| CYP2D6 inhibition | - | 0.9123 | 91.23% |
| CYP1A2 inhibition | - | 0.5488 | 54.88% |
| CYP2C8 inhibition | + | 0.4695 | 46.95% |
| CYP inhibitory promiscuity | - | 0.7417 | 74.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5851 | 58.51% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | - | 0.6263 | 62.63% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.6593 | 65.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3955 | 39.55% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6247 | 62.47% |
| skin sensitisation | - | 0.8384 | 83.84% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5885 | 58.85% |
| Acute Oral Toxicity (c) | III | 0.4022 | 40.22% |
| Estrogen receptor binding | + | 0.7534 | 75.34% |
| Androgen receptor binding | + | 0.6738 | 67.38% |
| Thyroid receptor binding | + | 0.7279 | 72.79% |
| Glucocorticoid receptor binding | + | 0.8145 | 81.45% |
| Aromatase binding | + | 0.6810 | 68.10% |
| PPAR gamma | - | 0.6311 | 63.11% |
| Honey bee toxicity | - | 0.8041 | 80.41% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 97.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.01% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.85% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.43% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.12% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.88% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.15% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.79% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.56% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.15% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.91% | 96.43% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.72% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.15% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.01% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.71% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.23% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.22% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.08% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.44% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.36% | 95.56% |
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 | 14164283 |
| LOTUS | LTS0143385 |
| wikiData | Q105031840 |