Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,6,7,9b-hexahydro-3,5a,9-trimethyl-, [3S-(3alpha,3aalpha,5abeta,9bbeta)]-
| Internal ID | 9e09a069-d3ab-4db7-9db8-63b07efa0413 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione |
| SMILES (Canonical) | CC1C2CCC3(CCC(=O)C(=C3C2OC1=O)C)C |
| SMILES (Isomeric) | CC1C2CCC3(CCC(=O)C(=C3C2OC1=O)C)C |
| InChI | InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3 |
| InChI Key | TYHGCPJCCQBRMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Dihydro-.alpha.-santonin |
| 1,2-Dihydro-.alpha.-santonin |
| TYHGCPJCCQBRMP-UHFFFAOYSA-N |
| NSC-240610 |
| a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]- |
| Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,6,7,9b-hexahydro-3,5 |
| 3,5a,9-Trimethyl-3a,5,5a,6,7,9b-hexahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione # |
| Eudesm-4-en-12-oic acid, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)- |
| Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,6,7,9b-hexahydro-3,5a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]- |
![2D Structure of Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,6,7,9b-hexahydro-3,5a,9-trimethyl-, [3S-(3alpha,3aalpha,5abeta,9bbeta)]-](https://plantaedb.com/storage/docs/compounds/2023/11/255497a0-8637-11ee-aff4-1136c7eaba9c.jpg "2D Structure of Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,6,7,9b-hexahydro-3,5a,9-trimethyl-, [3S-(3alpha,3aalpha,5abeta,9bbeta)]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8731 | 87.31% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7141 | 71.41% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.9735 | 97.35% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7985 | 79.85% |
| P-glycoprotein inhibitior | - | 0.8081 | 80.81% |
| P-glycoprotein substrate | - | 0.8689 | 86.89% |
| CYP3A4 substrate | + | 0.5904 | 59.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9026 | 90.26% |
| CYP3A4 inhibition | - | 0.6958 | 69.58% |
| CYP2C9 inhibition | - | 0.9335 | 93.35% |
| CYP2C19 inhibition | - | 0.7760 | 77.60% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.5226 | 52.26% |
| CYP2C8 inhibition | - | 0.9309 | 93.09% |
| CYP inhibitory promiscuity | - | 0.8616 | 86.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5076 | 50.76% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.6725 | 67.25% |
| Skin irritation | + | 0.5968 | 59.68% |
| Skin corrosion | - | 0.8860 | 88.60% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5988 | 59.88% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7334 | 73.34% |
| skin sensitisation | - | 0.6583 | 65.83% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5742 | 57.42% |
| Acute Oral Toxicity (c) | III | 0.7818 | 78.18% |
| Estrogen receptor binding | - | 0.6135 | 61.35% |
| Androgen receptor binding | + | 0.6137 | 61.37% |
| Thyroid receptor binding | - | 0.5612 | 56.12% |
| Glucocorticoid receptor binding | - | 0.5877 | 58.77% |
| Aromatase binding | - | 0.8491 | 84.91% |
| PPAR gamma | - | 0.6413 | 64.13% |
| Honey bee toxicity | - | 0.8323 | 83.23% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 91.90% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.07% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.85% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.80% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.91% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.45% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.39% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.36% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 315416 |
| LOTUS | LTS0124579 |
| wikiData | Q105267326 |