4-Hydroxy-6-[2-(8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
| Internal ID | bd58d058-360c-442f-96ff-b54cc2274d2b |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 4-hydroxy-6-[2-(8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one |
| SMILES (Canonical) | CC1C=CC2=CCCC(C2C1CCC3CC(CC(=O)O3)O)O |
| SMILES (Isomeric) | CC1C=CC2=CCCC(C2C1CCC3CC(CC(=O)O3)O)O |
| InChI | InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3 |
| InChI Key | WWSNTLOVYSRDEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O4 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| DTXSID20207599 |
| RefChem:925983 |
| DTXCID20130090 |
| 6-(2-(1,2,6,7,8,8a-Hexahydro-8-hydroxy-2-methyl-1-naphthalenyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one |
| ML 236A |
| Lovastatin Impurity 14 |
| SCHEMBL2317363 |
| PD037336 |
![2D Structure of 4-Hydroxy-6-[2-(8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-6-2-8-hydroxy-2-methyl-126788a-hexahydronaphthalen-1-ylethyloxan-2-one.jpg "2D Structure of 4-Hydroxy-6-[2-(8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | + | 0.6186 | 61.86% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7378 | 73.78% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.7787 | 77.87% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6451 | 64.51% |
| P-glycoprotein inhibitior | - | 0.7261 | 72.61% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5576 | 55.76% |
| CYP2C9 substrate | - | 0.8964 | 89.64% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.6102 | 61.02% |
| CYP2C9 inhibition | - | 0.9514 | 95.14% |
| CYP2C19 inhibition | - | 0.8578 | 85.78% |
| CYP2D6 inhibition | - | 0.9062 | 90.62% |
| CYP1A2 inhibition | - | 0.7444 | 74.44% |
| CYP2C8 inhibition | + | 0.5656 | 56.56% |
| CYP inhibitory promiscuity | - | 0.8920 | 89.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6170 | 61.70% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9563 | 95.63% |
| Skin irritation | - | 0.5530 | 55.30% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3913 | 39.13% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6551 | 65.51% |
| skin sensitisation | - | 0.7755 | 77.55% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5904 | 59.04% |
| Acute Oral Toxicity (c) | III | 0.4400 | 44.00% |
| Estrogen receptor binding | + | 0.8362 | 83.62% |
| Androgen receptor binding | + | 0.6879 | 68.79% |
| Thyroid receptor binding | - | 0.6135 | 61.35% |
| Glucocorticoid receptor binding | - | 0.5104 | 51.04% |
| Aromatase binding | - | 0.5781 | 57.81% |
| PPAR gamma | - | 0.5540 | 55.40% |
| Honey bee toxicity | - | 0.9050 | 90.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9515 | 95.15% |
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 | 95.51% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.34% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.08% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.01% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.78% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.28% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.69% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.00% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.66% | 93.40% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.55% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9861358 |
| LOTUS | LTS0004656 |
| wikiData | Q104200699 |