(R)-6-Pentyltetrahydropyran-2-one

Details

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Internal ID 48a98776-481e-46fa-9247-7b583b183a85
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name (6R)-6-pentyloxan-2-one
SMILES (Canonical) CCCCCC1CCCC(=O)O1
SMILES (Isomeric) CCCCC[C@@H]1CCCC(=O)O1
InChI InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m1/s1
InChI Key GHBSPIPJMLAMEP-SECBINFHSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C10H18O2
Molecular Weight 170.25 g/mol
Exact Mass 170.130679813 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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delta-Decalactone, (+)-
(5R)-(+)-Decanolide
D-delta-Decalactone
(R)-6-Pentyltetrahydropyran-2-one
2825-91-4
(6R)-6-pentyloxan-2-one
R-(+)-delta-Decalactone
delta-Decalactone R-form [MI]
UNII-37370L6J1V
(+)-delta-decalactone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (R)-6-Pentyltetrahydropyran-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 + 0.9951 99.51%
Caco-2 + 0.7868 78.68%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Plasma membrane 0.5296 52.96%
OATP2B1 inhibitior - 0.8452 84.52%
OATP1B1 inhibitior + 0.8881 88.81%
OATP1B3 inhibitior + 0.9502 95.02%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9202 92.02%
P-glycoprotein inhibitior - 0.9783 97.83%
P-glycoprotein substrate - 0.8944 89.44%
CYP3A4 substrate - 0.5816 58.16%
CYP2C9 substrate - 0.7912 79.12%
CYP2D6 substrate - 0.8634 86.34%
CYP3A4 inhibition - 0.9112 91.12%
CYP2C9 inhibition - 0.8894 88.94%
CYP2C19 inhibition - 0.6915 69.15%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.6328 63.28%
CYP2C8 inhibition - 0.9395 93.95%
CYP inhibitory promiscuity - 0.9348 93.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6402 64.02%
Eye corrosion + 0.6386 63.86%
Eye irritation + 0.9788 97.88%
Skin irritation + 0.6838 68.38%
Skin corrosion - 0.8554 85.54%
Ames mutagenesis - 0.8678 86.78%
Human Ether-a-go-go-Related Gene inhibition - 0.6892 68.92%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5606 56.06%
skin sensitisation - 0.5968 59.68%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.8365 83.65%
Mitochondrial toxicity - 0.9500 95.00%
Nephrotoxicity + 0.5083 50.83%
Acute Oral Toxicity (c) III 0.8691 86.91%
Estrogen receptor binding - 0.8974 89.74%
Androgen receptor binding - 0.8941 89.41%
Thyroid receptor binding - 0.8716 87.16%
Glucocorticoid receptor binding - 0.8189 81.89%
Aromatase binding - 0.8840 88.40%
PPAR gamma - 0.7243 72.43%
Honey bee toxicity - 0.9885 98.85%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity + 0.5982 59.82%
Fish aquatic toxicity + 0.7910 79.10%

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
CHEMBL2581 P07339 Cathepsin D 96.40% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.25% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.02% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 87.48% 89.63%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.18% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.39% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 85.05% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 84.29% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.23% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.18% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.37% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.13% 91.81%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.60% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.07% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.04% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 1714996
LOTUS LTS0267295
wikiData Q27256617