(1Z,4S,6aR,9aR)-2-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-4-(2-hydroxypropan-2-yl)-6a,9a-dimethyl-5,7,8,9-tetrahydro-4H-cyclopenta[d]oxocin-6-one
| Internal ID | 4b299267-4249-4679-b71d-048386e5546c |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (1Z,4S,6aR,9aR)-2-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-4-(2-hydroxypropan-2-yl)-6a,9a-dimethyl-5,7,8,9-tetrahydro-4H-cyclopenta[d]oxocin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O5/c1-18(9-10-20-15-21(32-7)14-19(2)25(20)30)13-22-17-27(5)11-8-12-28(27,6)23(29)16-24(33-22)26(3,4)31/h9,14-15,17,24,30-31H,8,10-13,16H2,1-7H3/b18-9+,22-17-/t24-,27+,28-/m0/s1 |
| InChI Key | QCGIOLRWNQMRGA-WENBAUHDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1Z,4S,6aR,9aR)-2-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-4-(2-hydroxypropan-2-yl)-6a,9a-dimethyl-5,7,8,9-tetrahydro-4H-cyclopenta[d]oxocin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/76db9960-86bb-11ee-beac-6d6ae9962293.jpg "2D Structure of (1Z,4S,6aR,9aR)-2-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-4-(2-hydroxypropan-2-yl)-6a,9a-dimethyl-5,7,8,9-tetrahydro-4H-cyclopenta[d]oxocin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.5145 | 51.45% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7645 | 76.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8201 | 82.01% |
| OATP1B3 inhibitior | + | 0.8315 | 83.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7314 | 73.14% |
| BSEP inhibitior | + | 0.9597 | 95.97% |
| P-glycoprotein inhibitior | + | 0.6865 | 68.65% |
| P-glycoprotein substrate | - | 0.6174 | 61.74% |
| CYP3A4 substrate | + | 0.6849 | 68.49% |
| CYP2C9 substrate | - | 0.5993 | 59.93% |
| CYP2D6 substrate | - | 0.7183 | 71.83% |
| CYP3A4 inhibition | - | 0.5696 | 56.96% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5152 | 51.52% |
| CYP2D6 inhibition | - | 0.9023 | 90.23% |
| CYP1A2 inhibition | + | 0.8043 | 80.43% |
| CYP2C8 inhibition | + | 0.6954 | 69.54% |
| CYP inhibitory promiscuity | - | 0.6217 | 62.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6549 | 65.49% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9058 | 90.58% |
| Skin irritation | - | 0.7116 | 71.16% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | - | 0.7601 | 76.01% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8879 | 88.79% |
| Acute Oral Toxicity (c) | IV | 0.3568 | 35.68% |
| Estrogen receptor binding | + | 0.8352 | 83.52% |
| Androgen receptor binding | + | 0.7450 | 74.50% |
| Thyroid receptor binding | + | 0.7323 | 73.23% |
| Glucocorticoid receptor binding | + | 0.8230 | 82.30% |
| Aromatase binding | + | 0.7116 | 71.16% |
| PPAR gamma | + | 0.6751 | 67.51% |
| Honey bee toxicity | - | 0.8138 | 81.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 99.73% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.43% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.74% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.11% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.08% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.19% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.18% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.68% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.36% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.71% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.70% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.23% | 97.25% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 81.43% | 95.55% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.46% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.14% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14412728 |
| LOTUS | LTS0257732 |
| wikiData | Q105218215 |