Lauric anhydride

Details

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Internal ID e06f47c2-964b-4e15-a8ed-5fa8f37b56bf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name dodecanoyl dodecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC
SMILES (Isomeric) CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC
InChI InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChI Key NWADXBLMWHFGGU-UHFFFAOYSA-N
Popularity 36 references in papers

Physical and Chemical Properties

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Molecular Formula C24H46O3
Molecular Weight 382.60 g/mol
Exact Mass 382.34469533 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 10.20
Atomic LogP (AlogP) 7.90
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 20

Synonyms

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645-66-9
Dodecanoic anhydride
dodecanoyl dodecanoate
Lauroyl anhydride
Dodecanoic acid, anhydride
lauric acid anhydride
n-dodecanoic anhydride
KHD3D6L8XQ
CHEMBL420797
EINECS 211-449-9
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Lauric anhydride

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 + 0.5242 52.42%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6951 69.51%
OATP2B1 inhibitior - 0.8493 84.93%
OATP1B1 inhibitior + 0.9271 92.71%
OATP1B3 inhibitior + 0.9473 94.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7412 74.12%
P-glycoprotein inhibitior - 0.6094 60.94%
P-glycoprotein substrate - 0.9419 94.19%
CYP3A4 substrate - 0.6573 65.73%
CYP2C9 substrate - 0.6061 60.61%
CYP2D6 substrate - 0.8514 85.14%
CYP3A4 inhibition - 0.9504 95.04%
CYP2C9 inhibition - 0.8782 87.82%
CYP2C19 inhibition - 0.8975 89.75%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.6901 69.01%
CYP2C8 inhibition - 0.9304 93.04%
CYP inhibitory promiscuity - 0.9082 90.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6123 61.23%
Carcinogenicity (trinary) Non-required 0.6526 65.26%
Eye corrosion + 0.9828 98.28%
Eye irritation + 0.9752 97.52%
Skin irritation - 0.7638 76.38%
Skin corrosion - 0.6209 62.09%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5817 58.17%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.5982 59.82%
skin sensitisation - 0.8470 84.70%
Respiratory toxicity - 0.9889 98.89%
Reproductive toxicity - 0.9465 94.65%
Mitochondrial toxicity - 0.9500 95.00%
Nephrotoxicity + 0.5346 53.46%
Acute Oral Toxicity (c) III 0.7485 74.85%
Estrogen receptor binding - 0.8332 83.32%
Androgen receptor binding - 0.8391 83.91%
Thyroid receptor binding - 0.5431 54.31%
Glucocorticoid receptor binding - 0.7922 79.22%
Aromatase binding - 0.7160 71.60%
PPAR gamma - 0.6633 66.33%
Honey bee toxicity - 0.9918 99.18%
Biodegradation + 0.8000 80.00%
Crustacea aquatic toxicity + 0.8223 82.23%
Fish aquatic toxicity + 0.9813 98.13%

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
CHEMBL230 P35354 Cyclooxygenase-2 96.43% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.41% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.97% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.77% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.45% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.72% 85.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.63% 96.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.73% 92.86%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.33% 91.81%
CHEMBL5255 O00206 Toll-like receptor 4 82.72% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.78% 100.00%

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.
Chaenomeles sinensis

Cross-Links

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PubChem 69527
NPASS NPC12156