5-Dec-9-ynyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one

Details

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Internal ID 671b15c8-4076-4c67-a99f-d94021a3e66f
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 5-dec-9-ynyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
SMILES (Canonical) CC(C)OCC(CC1CC(OC1=O)CCCCCCCCC#C)OC(C)C
SMILES (Isomeric) CC(C)OCC(CC1CC(OC1=O)CCCCCCCCC#C)OC(C)C
InChI InChI=1S/C23H40O4/c1-6-7-8-9-10-11-12-13-14-21-15-20(23(24)27-21)16-22(26-19(4)5)17-25-18(2)3/h1,18-22H,7-17H2,2-5H3
InChI Key UXKZOPYFVROQDL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H40O4
Molecular Weight 380.60 g/mol
Exact Mass 380.29265975 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.28
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Dec-9-ynyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-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 + 0.9660 96.60%
Caco-2 + 0.5430 54.30%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8214 82.14%
OATP2B1 inhibitior - 0.8532 85.32%
OATP1B1 inhibitior + 0.9074 90.74%
OATP1B3 inhibitior + 0.9432 94.32%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5403 54.03%
P-glycoprotein inhibitior - 0.5451 54.51%
P-glycoprotein substrate - 0.6004 60.04%
CYP3A4 substrate + 0.5964 59.64%
CYP2C9 substrate + 0.6107 61.07%
CYP2D6 substrate - 0.8668 86.68%
CYP3A4 inhibition - 0.7169 71.69%
CYP2C9 inhibition - 0.8026 80.26%
CYP2C19 inhibition - 0.7634 76.34%
CYP2D6 inhibition - 0.9058 90.58%
CYP1A2 inhibition - 0.7455 74.55%
CYP2C8 inhibition - 0.7861 78.61%
CYP inhibitory promiscuity - 0.7922 79.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.7223 72.23%
Eye corrosion - 0.9316 93.16%
Eye irritation - 0.7636 76.36%
Skin irritation - 0.8035 80.35%
Skin corrosion - 0.9679 96.79%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4808 48.08%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5804 58.04%
skin sensitisation - 0.8362 83.62%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.7550 75.50%
Acute Oral Toxicity (c) III 0.7212 72.12%
Estrogen receptor binding - 0.6140 61.40%
Androgen receptor binding - 0.6911 69.11%
Thyroid receptor binding + 0.5705 57.05%
Glucocorticoid receptor binding + 0.6308 63.08%
Aromatase binding - 0.6322 63.22%
PPAR gamma + 0.5853 58.53%
Honey bee toxicity - 0.7858 78.58%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6148 61.48%
Fish aquatic toxicity + 0.9045 90.45%

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
CHEMBL2996 Q05655 Protein kinase C delta 95.33% 97.79%
CHEMBL230 P35354 Cyclooxygenase-2 94.72% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.00% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.48% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.26% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.43% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 87.81% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.57% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.18% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.92% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.07% 90.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.84% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.74% 96.38%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 81.16% 92.95%
CHEMBL3524 P56524 Histone deacetylase 4 80.16% 92.97%

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.
Sextonia rubra

Cross-Links

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PubChem 162820185
LOTUS LTS0154501
wikiData Q104199037