Tritriacontan-16-one

Details

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Internal ID f22592b2-6f0c-4f8e-8505-ce3a7b39c636
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name tritriacontan-16-one
SMILES (Canonical) CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
SMILES (Isomeric) CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
InChI InChI=1S/C33H66O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-33(34)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChI Key HHFBKIZDFWDJGH-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C33H66O
Molecular Weight 478.90 g/mol
Exact Mass 478.511366725 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 15.70
Atomic LogP (AlogP) 12.30
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 30

Synonyms

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16-Tritriacontanone
15740-35-9
SCHEMBL2540358

2D Structure

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2D Structure of Tritriacontan-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9947 99.47%
Caco-2 - 0.5340 53.40%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4585 45.85%
OATP2B1 inhibitior - 0.8491 84.91%
OATP1B1 inhibitior + 0.9370 93.70%
OATP1B3 inhibitior + 0.9431 94.31%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7190 71.90%
P-glycoprotein inhibitior - 0.6135 61.35%
P-glycoprotein substrate - 0.9463 94.63%
CYP3A4 substrate - 0.7331 73.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7622 76.22%
CYP3A4 inhibition - 0.9815 98.15%
CYP2C9 inhibition - 0.9433 94.33%
CYP2C19 inhibition - 0.9645 96.45%
CYP2D6 inhibition - 0.9502 95.02%
CYP1A2 inhibition + 0.6890 68.90%
CYP2C8 inhibition - 0.9711 97.11%
CYP inhibitory promiscuity - 0.8752 87.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.7622 76.22%
Eye corrosion + 0.9821 98.21%
Eye irritation + 0.9643 96.43%
Skin irritation + 0.7185 71.85%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6332 63.32%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.7478 74.78%
skin sensitisation + 0.9027 90.27%
Respiratory toxicity - 0.9667 96.67%
Reproductive toxicity - 0.9578 95.78%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.5450 54.50%
Acute Oral Toxicity (c) III 0.8455 84.55%
Estrogen receptor binding - 0.5830 58.30%
Androgen receptor binding - 0.8963 89.63%
Thyroid receptor binding - 0.5197 51.97%
Glucocorticoid receptor binding - 0.6555 65.55%
Aromatase binding - 0.6980 69.80%
PPAR gamma - 0.5145 51.45%
Honey bee toxicity - 0.9951 99.51%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity + 0.8268 82.68%
Fish aquatic toxicity + 0.8149 81.49%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.78% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.55% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.18% 92.08%
CHEMBL2581 P07339 Cathepsin D 91.92% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.68% 85.94%
CHEMBL230 P35354 Cyclooxygenase-2 91.67% 89.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.97% 97.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.93% 96.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.47% 91.81%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.16% 92.86%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.13% 95.17%
CHEMBL299 P17252 Protein kinase C alpha 80.97% 98.03%

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.
Solanum tuberosum

Cross-Links

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PubChem 243701
LOTUS LTS0051998
wikiData Q105028263