[4-hydroxy-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-1-yl] acetate
| Internal ID | b1ea247e-8c16-4a3f-8b95-c1860b896c2a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | [4-hydroxy-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O3/c1-13(2)8-7-9-14(3)18-11-10-15(4)20-19(25-17(6)23)12-16(5)21(20)22(18)24/h8,12,14,18-22,24H,4,7,9-11H2,1-3,5-6H3 |
| InChI Key | KWMGEPXGCSXVCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [4-hydroxy-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cd9dc8c0-80c1-11ee-80d7-39dfec7b24d1.jpg "2D Structure of [4-hydroxy-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6449 | 64.49% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7251 | 72.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8623 | 86.23% |
| OATP1B3 inhibitior | + | 0.8099 | 80.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6478 | 64.78% |
| P-glycoprotein inhibitior | - | 0.5431 | 54.31% |
| P-glycoprotein substrate | - | 0.7089 | 70.89% |
| CYP3A4 substrate | + | 0.6029 | 60.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.7452 | 74.52% |
| CYP2C9 inhibition | - | 0.5439 | 54.39% |
| CYP2C19 inhibition | - | 0.6702 | 67.02% |
| CYP2D6 inhibition | - | 0.8962 | 89.62% |
| CYP1A2 inhibition | - | 0.5293 | 52.93% |
| CYP2C8 inhibition | - | 0.8554 | 85.54% |
| CYP inhibitory promiscuity | - | 0.7640 | 76.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6459 | 64.59% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.9344 | 93.44% |
| Skin irritation | - | 0.5853 | 58.53% |
| Skin corrosion | - | 0.9631 | 96.31% |
| Ames mutagenesis | - | 0.7954 | 79.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5356 | 53.56% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5652 | 56.52% |
| skin sensitisation | - | 0.5384 | 53.84% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5327 | 53.27% |
| Acute Oral Toxicity (c) | III | 0.5288 | 52.88% |
| Estrogen receptor binding | + | 0.5535 | 55.35% |
| Androgen receptor binding | - | 0.5404 | 54.04% |
| Thyroid receptor binding | - | 0.5937 | 59.37% |
| Glucocorticoid receptor binding | + | 0.5420 | 54.20% |
| Aromatase binding | - | 0.7953 | 79.53% |
| PPAR gamma | - | 0.7555 | 75.55% |
| Honey bee toxicity | - | 0.8277 | 82.77% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7355 | 73.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.82% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.62% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.18% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.85% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.84% | 97.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.95% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.92% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.92% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.08% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.89% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.77% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.36% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.05% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.04% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.77% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.73% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73835819 |
| LOTUS | LTS0025062 |
| wikiData | Q105147022 |