(3Z,3aR,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
| Internal ID | 9b06c661-9f23-4d1e-87f3-1827cb561a92 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3Z,3aR,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O4/c1-18(22-12-11-20(3)27(33)34-22)9-8-10-19(2)26-21(31)17-24-29(6)16-14-25(32)28(4,5)23(29)13-15-30(24,26)7/h8-12,23-24H,13-17H2,1-7H3/b10-8+,18-9+,26-19+/t23-,24+,29-,30+/m0/s1 |
| InChI Key | CXOJYPVZDPNKAI-OUANHLIQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O4 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3Z,3aR,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9d053060-872f-11ee-927d-5bb56daa599f.jpg "2D Structure of (3Z,3aR,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | - | 0.6601 | 66.01% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7960 | 79.60% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8539 | 85.39% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9820 | 98.20% |
| P-glycoprotein inhibitior | + | 0.8483 | 84.83% |
| P-glycoprotein substrate | - | 0.6008 | 60.08% |
| CYP3A4 substrate | + | 0.6639 | 66.39% |
| CYP2C9 substrate | - | 0.8101 | 81.01% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.6252 | 62.52% |
| CYP2C9 inhibition | - | 0.6792 | 67.92% |
| CYP2C19 inhibition | - | 0.5232 | 52.32% |
| CYP2D6 inhibition | - | 0.8879 | 88.79% |
| CYP1A2 inhibition | + | 0.5287 | 52.87% |
| CYP2C8 inhibition | + | 0.6475 | 64.75% |
| CYP inhibitory promiscuity | - | 0.7382 | 73.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6734 | 67.34% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9262 | 92.62% |
| Skin irritation | - | 0.6061 | 60.61% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9418 | 94.18% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5497 | 54.97% |
| skin sensitisation | - | 0.6843 | 68.43% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8730 | 87.30% |
| Acute Oral Toxicity (c) | III | 0.4590 | 45.90% |
| Estrogen receptor binding | + | 0.7918 | 79.18% |
| Androgen receptor binding | + | 0.6252 | 62.52% |
| Thyroid receptor binding | + | 0.7306 | 73.06% |
| Glucocorticoid receptor binding | + | 0.7842 | 78.42% |
| Aromatase binding | + | 0.7264 | 72.64% |
| PPAR gamma | + | 0.7967 | 79.67% |
| Honey bee toxicity | - | 0.7704 | 77.04% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.78% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.55% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.39% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.42% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.36% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.64% | 95.50% |
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 | 163003529 |
| LOTUS | LTS0179857 |
| wikiData | Q104971944 |