[(1S,4Z,4aS,7Z,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
| Internal ID | f7f1a502-0653-4b31-87d3-3db86c214b60 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | [(1S,4Z,4aS,7Z,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate |
| SMILES (Canonical) | CC1=CC(CC(=C)C2C(CC1)C(=CC=CC(C)(C)O)COC2O)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C/[C@@H](CC(=C)[C@H]2[C@H](CC1)/C(=C/C=C/C(C)(C)O)/CO[C@@H]2O)OC(=O)C |
| InChI | InChI=1S/C22H32O5/c1-14-8-9-19-17(7-6-10-22(4,5)25)13-26-21(24)20(19)15(2)12-18(11-14)27-16(3)23/h6-7,10-11,18-21,24-25H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11-,17-7+/t18-,19+,20-,21-/m0/s1 |
| InChI Key | HQARFHQMWNQSHT-VLRSOBDKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,4Z,4aS,7Z,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/373a9490-816c-11ee-9d1f-8710586bbb51.jpg "2D Structure of [(1S,4Z,4aS,7Z,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | + | 0.5576 | 55.76% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8571 | 85.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.8733 | 87.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6276 | 62.76% |
| BSEP inhibitior | + | 0.6251 | 62.51% |
| P-glycoprotein inhibitior | - | 0.5052 | 50.52% |
| P-glycoprotein substrate | - | 0.7169 | 71.69% |
| CYP3A4 substrate | + | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8867 | 88.67% |
| CYP3A4 inhibition | - | 0.7189 | 71.89% |
| CYP2C9 inhibition | - | 0.7254 | 72.54% |
| CYP2C19 inhibition | - | 0.7259 | 72.59% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5748 | 57.48% |
| CYP inhibitory promiscuity | - | 0.9138 | 91.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6621 | 66.21% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9669 | 96.69% |
| Skin irritation | - | 0.6630 | 66.30% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4541 | 45.41% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6852 | 68.52% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5537 | 55.37% |
| Acute Oral Toxicity (c) | III | 0.6672 | 66.72% |
| Estrogen receptor binding | + | 0.6094 | 60.94% |
| Androgen receptor binding | + | 0.5883 | 58.83% |
| Thyroid receptor binding | + | 0.5942 | 59.42% |
| Glucocorticoid receptor binding | + | 0.6452 | 64.52% |
| Aromatase binding | - | 0.6978 | 69.78% |
| PPAR gamma | + | 0.6024 | 60.24% |
| Honey bee toxicity | - | 0.7751 | 77.51% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 | 96.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.41% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.32% | 90.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.04% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.26% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.16% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.63% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.33% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.67% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.31% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.03% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.71% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.63% | 99.43% |
| CHEMBL5028 | O14672 | ADAM10 | 81.91% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.88% | 97.21% |
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 | 162867286 |
| LOTUS | LTS0029507 |
| wikiData | Q105032129 |