6-[2-(2,6-Dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-4-hydroxyoxan-2-one

Details

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Internal ID ffe7956d-229c-4c0e-9c58-96531e30fd35
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name 6-[2-(2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-4-hydroxyoxan-2-one
SMILES (Canonical) CC1CCC2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O
SMILES (Isomeric) CC1CCC2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O
InChI InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3
InChI Key BKZPCUPKVCPRQW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H28O3
Molecular Weight 304.40 g/mol
Exact Mass 304.20384475 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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6-[2-(2,6-Dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-4-hydroxyoxan-2-one

2D Structure

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2D Structure of 6-[2-(2,6-Dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-4-hydroxyoxan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9889 98.89%
Caco-2 + 0.6787 67.87%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5200 52.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7068 70.68%
OATP1B3 inhibitior + 0.9785 97.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7099 70.99%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.6522 65.22%
P-glycoprotein substrate + 0.5717 57.17%
CYP3A4 substrate + 0.5910 59.10%
CYP2C9 substrate - 0.8964 89.64%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition + 0.5411 54.11%
CYP2C9 inhibition - 0.9427 94.27%
CYP2C19 inhibition - 0.8660 86.60%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.7777 77.77%
CYP2C8 inhibition + 0.6936 69.36%
CYP inhibitory promiscuity - 0.8975 89.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6428 64.28%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9545 95.45%
Skin irritation + 0.5213 52.13%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4868 48.68%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.7324 73.24%
skin sensitisation - 0.7017 70.17%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6382 63.82%
Acute Oral Toxicity (c) III 0.5254 52.54%
Estrogen receptor binding + 0.6955 69.55%
Androgen receptor binding - 0.5062 50.62%
Thyroid receptor binding - 0.5977 59.77%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.6179 61.79%
PPAR gamma - 0.6888 68.88%
Honey bee toxicity - 0.8876 88.76%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9715 97.15%

Targets

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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 96.41% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.98% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.98% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.14% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.33% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.25% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.45% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.27% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.36% 89.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.29% 86.00%

Plants that contains it

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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.
Ixora chinensis

Cross-Links

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PubChem 9948413
LOTUS LTS0156823
wikiData Q105212637