[(1R,4aS,7E,9R,11aR)-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
| Internal ID | 339f1153-1896-4144-b1d5-fc08659937e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(1R,4aS,7E,9R,11aR)-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate |
| SMILES (Canonical) | CC1=CC(CC(=C)C2C(CC1)C(=COC2OC(=O)C)C(C(C=C(C)C)OC(=O)C)OC(=O)C)O |
| SMILES (Isomeric) | C/C/1=C\[C@@H](CC(=C)[C@H]2[C@H](CC1)C(=CO[C@@H]2OC(=O)C)[C@@H]([C@H](C=C(C)C)OC(=O)C)OC(=O)C)O |
| InChI | InChI=1S/C26H36O8/c1-14(2)10-23(32-17(5)27)25(33-18(6)28)22-13-31-26(34-19(7)29)24-16(4)12-20(30)11-15(3)8-9-21(22)24/h10-11,13,20-21,23-26,30H,4,8-9,12H2,1-3,5-7H3/b15-11+/t20-,21+,23-,24-,25-,26+/m0/s1 |
| InChI Key | BVHUFJCFOXAURN-CHKHLHFQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O8 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R,4aS,7E,9R,11aR)-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/45b5da40-86ef-11ee-85be-57896b94bb09.jpg "2D Structure of [(1R,4aS,7E,9R,11aR)-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9508 | 95.08% |
| Caco-2 | - | 0.6337 | 63.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6755 | 67.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9088 | 90.88% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | - | 0.6100 | 61.00% |
| CYP3A4 substrate | + | 0.6655 | 66.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.6375 | 63.75% |
| CYP2C9 inhibition | - | 0.8438 | 84.38% |
| CYP2C19 inhibition | - | 0.7282 | 72.82% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | - | 0.6864 | 68.64% |
| CYP2C8 inhibition | + | 0.5501 | 55.01% |
| CYP inhibitory promiscuity | - | 0.9741 | 97.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7121 | 71.21% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | - | 0.8569 | 85.69% |
| Skin irritation | - | 0.5508 | 55.08% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5509 | 55.09% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5191 | 51.91% |
| skin sensitisation | - | 0.7325 | 73.25% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6231 | 62.31% |
| Acute Oral Toxicity (c) | III | 0.5829 | 58.29% |
| Estrogen receptor binding | + | 0.7085 | 70.85% |
| Androgen receptor binding | + | 0.6000 | 60.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7913 | 79.13% |
| Aromatase binding | - | 0.6124 | 61.24% |
| PPAR gamma | + | 0.6332 | 63.32% |
| Honey bee toxicity | - | 0.7211 | 72.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9356 | 93.56% |
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 | 95.16% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.20% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.55% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.37% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.12% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.06% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.85% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.49% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.96% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.20% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.95% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.74% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.16% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.52% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162930409 |
| LOTUS | LTS0039175 |
| wikiData | Q104946580 |