[(1R,4aS,6E,8S,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8,9-dihydroxy-7-methyl-11-methylidene-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
| Internal ID | 7634a1e7-b52d-42a8-8bbe-097d9a145551 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(1R,4aS,6E,8S,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8,9-dihydroxy-7-methyl-11-methylidene-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O9/c1-13(2)10-22(33-16(5)27)25(34-17(6)28)20-12-32-26(35-18(7)29)23-15(4)11-21(30)24(31)14(3)8-9-19(20)23/h8,10,12,19,21-26,30-31H,4,9,11H2,1-3,5-7H3/b14-8+/t19-,21-,22+,23+,24+,25-,26-/m1/s1 |
| InChI Key | VFJIIFXMPRKDFM-VZAKWYFCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R,4aS,6E,8S,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8,9-dihydroxy-7-methyl-11-methylidene-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fd180ec0-7edc-11ee-b888-bd591df94072.jpg "2D Structure of [(1R,4aS,6E,8S,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8,9-dihydroxy-7-methyl-11-methylidene-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9086 | 90.86% |
| Caco-2 | - | 0.7392 | 73.92% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7173 | 71.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8403 | 84.03% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9205 | 92.05% |
| P-glycoprotein inhibitior | + | 0.6581 | 65.81% |
| P-glycoprotein substrate | - | 0.5677 | 56.77% |
| CYP3A4 substrate | + | 0.6579 | 65.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.8368 | 83.68% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.7920 | 79.20% |
| CYP2D6 inhibition | - | 0.8944 | 89.44% |
| CYP1A2 inhibition | - | 0.8128 | 81.28% |
| CYP2C8 inhibition | + | 0.5106 | 51.06% |
| CYP inhibitory promiscuity | - | 0.9770 | 97.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7008 | 70.08% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.8656 | 86.56% |
| Skin irritation | - | 0.6386 | 63.86% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5454 | 54.54% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5048 | 50.48% |
| skin sensitisation | - | 0.7657 | 76.57% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7171 | 71.71% |
| Acute Oral Toxicity (c) | III | 0.4707 | 47.07% |
| Estrogen receptor binding | + | 0.7527 | 75.27% |
| Androgen receptor binding | + | 0.5896 | 58.96% |
| Thyroid receptor binding | + | 0.5268 | 52.68% |
| Glucocorticoid receptor binding | + | 0.7301 | 73.01% |
| Aromatase binding | - | 0.6433 | 64.33% |
| PPAR gamma | + | 0.5707 | 57.07% |
| Honey bee toxicity | - | 0.7072 | 70.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9655 | 96.55% |
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 |
|---|---|---|---|---|
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.20% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.32% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.27% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.36% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.64% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.52% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.61% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.98% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.58% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.49% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.14% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.72% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.28% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.90% | 89.50% |
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 | 44605891 |
| LOTUS | LTS0038710 |
| wikiData | Q105285325 |