[(4S,4aS,5Z,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
| Internal ID | e65a9d38-c37b-4b0e-8d4d-e1ef17c307c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(4S,4aS,5Z,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate |
| SMILES (Canonical) | CC1CCC=C2C1(C=C(C(C(CC2)OC(=O)C)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@H]1CCC=C2[C@@]1(/C=C(\[C@H]([C@H](CC2)OC(=O)C)OC(=O)C)/C)C |
| InChI | InChI=1S/C19H28O4/c1-12-11-19(5)13(2)7-6-8-16(19)9-10-17(22-14(3)20)18(12)23-15(4)21/h8,11,13,17-18H,6-7,9-10H2,1-5H3/b12-11-/t13-,17-,18+,19+/m0/s1 |
| InChI Key | LKKOWPFRDNDSEA-BTUINMGOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(4S,4aS,5Z,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/89c47b80-85a7-11ee-9d2c-0f4db7880c5f.jpg "2D Structure of [(4S,4aS,5Z,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.7290 | 72.90% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8261 | 82.61% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6938 | 69.38% |
| P-glycoprotein inhibitior | + | 0.5742 | 57.42% |
| P-glycoprotein substrate | - | 0.7191 | 71.91% |
| CYP3A4 substrate | + | 0.6272 | 62.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8052 | 80.52% |
| CYP2C9 inhibition | - | 0.9098 | 90.98% |
| CYP2C19 inhibition | - | 0.8974 | 89.74% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.8532 | 85.32% |
| CYP2C8 inhibition | + | 0.4721 | 47.21% |
| CYP inhibitory promiscuity | - | 0.9552 | 95.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.5810 | 58.10% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | + | 0.5851 | 58.51% |
| Skin corrosion | - | 0.9706 | 97.06% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8420 | 84.20% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6391 | 63.91% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6269 | 62.69% |
| Acute Oral Toxicity (c) | IV | 0.5096 | 50.96% |
| Estrogen receptor binding | + | 0.6592 | 65.92% |
| Androgen receptor binding | - | 0.5124 | 51.24% |
| Thyroid receptor binding | + | 0.5587 | 55.87% |
| Glucocorticoid receptor binding | + | 0.6692 | 66.92% |
| Aromatase binding | - | 0.7002 | 70.02% |
| PPAR gamma | - | 0.5382 | 53.82% |
| Honey bee toxicity | - | 0.8682 | 86.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 95.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.67% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.54% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.66% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.04% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.64% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.43% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.74% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.88% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.54% | 93.04% |
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 | 23412632 |
| LOTUS | LTS0036274 |
| wikiData | Q105153095 |