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Pestynol

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 5d31e860-529f-4402-9d45-e7fa79e4ed52
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H30O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17-13-18(22)20(24)21(25)19(17)23/h7,9,13,18-25H,4-6,8,10H2,1-3H3/b15-9+/t18-,19-,20-,21-/m1/s1
InChI Key CADYTUXNRNXAES-NYJGJKORSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H30O4
Molecular Weight 346.50 g/mol
Exact Mass 346.21440943 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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CHEMBL4165878

2D Structure

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2D Structure of Pestynol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9082 90.82%
Caco-2 - 0.7796 77.96%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6249 62.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8940 89.40%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5235 52.35%
P-glycoprotein inhibitior - 0.7977 79.77%
P-glycoprotein substrate - 0.8340 83.40%
CYP3A4 substrate + 0.5225 52.25%
CYP2C9 substrate - 0.8043 80.43%
CYP2D6 substrate - 0.7674 76.74%
CYP3A4 inhibition + 0.5476 54.76%
CYP2C9 inhibition - 0.6610 66.10%
CYP2C19 inhibition - 0.6292 62.92%
CYP2D6 inhibition - 0.8194 81.94%
CYP1A2 inhibition - 0.7007 70.07%
CYP2C8 inhibition - 0.7224 72.24%
CYP inhibitory promiscuity - 0.7620 76.20%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8223 82.23%
Carcinogenicity (trinary) Non-required 0.7166 71.66%
Eye corrosion - 0.9700 97.00%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.6191 61.91%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5217 52.17%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation + 0.5215 52.15%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.5053 50.53%
Acute Oral Toxicity (c) III 0.7084 70.84%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.6136 61.36%
Thyroid receptor binding + 0.6950 69.50%
Glucocorticoid receptor binding + 0.6057 60.57%
Aromatase binding + 0.5333 53.33%
PPAR gamma + 0.7736 77.36%
Honey bee toxicity - 0.7665 76.65%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9953 99.53%

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 91.82% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.06% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.44% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 88.11% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.02% 97.21%
CHEMBL2581 P07339 Cathepsin D 84.69% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.54% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.63% 92.08%

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.
There are no matching plants.

Cross-Links

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PubChem 139590070
LOTUS LTS0242945
wikiData Q104951026