(3aS,6aR)-4,5-dimethyl-3,3a,6,6a-tetrahydro-2H-cyclopenta(b)furan-2-one
| Internal ID | 14782f49-a00d-4fc0-a76a-22dbab76b195 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3aS,6aR)-3a,4,5,6a-tetramethyl-3,6-dihydrocyclopenta[b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O2/c1-7-5-11(4)10(3,8(7)2)6-9(12)13-11/h5-6H2,1-4H3/t10-,11+/m0/s1 |
| InChI Key | BIEVSDRFKYVZRE-WDEREUQCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H16O2 |
| Molecular Weight | 180.24 g/mol |
| Exact Mass | 180.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (3AS,6ar)-4,5-dimethyl-3,3a,6,6a-tetrahydro-2H-cyclopenta(b)furan-2-one |
| RefChem:69155 |
| (3aS,6aR)-3a,4,5,6a-tetramethyl-3,6-dihydrocyclopenta(b)furan-2-one |
| CHEBI:220415 |
| (3aS,6aR)-3a,4,5,6a-tetramethyl-3,6-dihydrocyclopenta[b]uran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8979 | 89.79% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4478 | 44.78% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9515 | 95.15% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8834 | 88.34% |
| P-glycoprotein inhibitior | - | 0.9599 | 95.99% |
| P-glycoprotein substrate | - | 0.9675 | 96.75% |
| CYP3A4 substrate | - | 0.5378 | 53.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.8168 | 81.68% |
| CYP2C9 inhibition | - | 0.9527 | 95.27% |
| CYP2C19 inhibition | - | 0.6673 | 66.73% |
| CYP2D6 inhibition | - | 0.9684 | 96.84% |
| CYP1A2 inhibition | + | 0.5140 | 51.40% |
| CYP2C8 inhibition | - | 0.9656 | 96.56% |
| CYP inhibitory promiscuity | - | 0.8914 | 89.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9117 | 91.17% |
| Carcinogenicity (trinary) | Non-required | 0.4788 | 47.88% |
| Eye corrosion | - | 0.9560 | 95.60% |
| Eye irritation | + | 0.9346 | 93.46% |
| Skin irritation | + | 0.5795 | 57.95% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7221 | 72.21% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.6638 | 66.38% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7574 | 75.74% |
| Acute Oral Toxicity (c) | III | 0.6642 | 66.42% |
| Estrogen receptor binding | - | 0.9251 | 92.51% |
| Androgen receptor binding | - | 0.6225 | 62.25% |
| Thyroid receptor binding | - | 0.8970 | 89.70% |
| Glucocorticoid receptor binding | - | 0.9481 | 94.81% |
| Aromatase binding | - | 0.7267 | 72.67% |
| PPAR gamma | - | 0.9054 | 90.54% |
| Honey bee toxicity | - | 0.9347 | 93.47% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.45% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591637 |
| LOTUS | LTS0151208 |
| wikiData | Q104936418 |