(4-Acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-6-yl) acetate
| Internal ID | 759f98ce-45fc-4c87-b7db-59d687cc39b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4-acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-6-yl) acetate |
| SMILES (Canonical) | CC(C)C1=C2C(CC3(C(CCC(=C)C3(CC2(CC1)C)O)OC(=O)C)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C1=C2C(CC3(C(CCC(=C)C3(CC2(CC1)C)O)OC(=O)C)C)OC(=O)C |
| InChI | InChI=1S/C24H36O5/c1-14(2)18-10-11-22(6)13-24(27)15(3)8-9-20(29-17(5)26)23(24,7)12-19(21(18)22)28-16(4)25/h14,19-20,27H,3,8-13H2,1-2,4-7H3 |
| InChI Key | LGGXMSOYUNAFFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (4-Acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-6-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/489f4880-81a8-11ee-85d3-57021b86fe23.jpg "2D Structure of (4-Acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-6-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.5720 | 57.20% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8180 | 81.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | - | 0.3916 | 39.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.6987 | 69.87% |
| P-glycoprotein inhibitior | - | 0.4661 | 46.61% |
| P-glycoprotein substrate | - | 0.8050 | 80.50% |
| CYP3A4 substrate | + | 0.6731 | 67.31% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.8213 | 82.13% |
| CYP2C9 inhibition | - | 0.5588 | 55.88% |
| CYP2C19 inhibition | - | 0.7382 | 73.82% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.5938 | 59.38% |
| CYP2C8 inhibition | - | 0.6568 | 65.68% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6333 | 63.33% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8317 | 83.17% |
| Skin irritation | + | 0.6379 | 63.79% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6039 | 60.39% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | - | 0.7247 | 72.47% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5195 | 51.95% |
| Acute Oral Toxicity (c) | I | 0.3584 | 35.84% |
| Estrogen receptor binding | + | 0.7427 | 74.27% |
| Androgen receptor binding | + | 0.6906 | 69.06% |
| Thyroid receptor binding | + | 0.6009 | 60.09% |
| Glucocorticoid receptor binding | + | 0.7740 | 77.40% |
| Aromatase binding | + | 0.6917 | 69.17% |
| PPAR gamma | + | 0.5893 | 58.93% |
| Honey bee toxicity | - | 0.7122 | 71.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.50% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.51% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.46% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.54% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.25% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.43% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.36% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.96% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.68% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.07% | 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 | 73836683 |
| LOTUS | LTS0250669 |
| wikiData | Q105151352 |