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Pinicoloform

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3806e2ba-bb0a-41c6-a226-4030bdb3d638
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
IUPAC Name (5Z,7E)-1,1,1-trichloro-4-hydroxyundeca-3,5,7-trien-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H13Cl3O2/c1-2-3-4-5-6-7-9(15)8-10(16)11(12,13)14/h4-8,15H,2-3H2,1H3/b5-4+,7-6-,9-8?
InChI Key LHYGLTHVDSAHBL-ZFTCAJEOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H13Cl3O2
Molecular Weight 283.60 g/mol
Exact Mass 281.998113 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pinicoloform

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 + 0.8844 88.44%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6393 63.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8511 85.11%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6066 60.66%
P-glycoprotein inhibitior - 0.9746 97.46%
P-glycoprotein substrate - 0.9206 92.06%
CYP3A4 substrate - 0.5608 56.08%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8692 86.92%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.7885 78.85%
CYP2C19 inhibition + 0.5153 51.53%
CYP2D6 inhibition - 0.8712 87.12%
CYP1A2 inhibition - 0.6275 62.75%
CYP2C8 inhibition - 0.8980 89.80%
CYP inhibitory promiscuity - 0.7492 74.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.5912 59.12%
Carcinogenicity (trinary) Non-required 0.5724 57.24%
Eye corrosion + 0.8201 82.01%
Eye irritation + 0.8114 81.14%
Skin irritation + 0.6274 62.74%
Skin corrosion + 0.7728 77.28%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6645 66.45%
Micronuclear - 0.8826 88.26%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation + 0.5947 59.47%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity + 0.5920 59.20%
Acute Oral Toxicity (c) III 0.6660 66.60%
Estrogen receptor binding - 0.5411 54.11%
Androgen receptor binding + 0.5201 52.01%
Thyroid receptor binding - 0.6041 60.41%
Glucocorticoid receptor binding + 0.7041 70.41%
Aromatase binding - 0.5381 53.81%
PPAR gamma + 0.8912 89.12%
Honey bee toxicity - 0.9644 96.44%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7683 76.83%

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 88.29% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.64% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.48% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.73% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.48% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.15% 96.95%

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 139583996
LOTUS LTS0106890
wikiData Q75070336