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Pestaloficiol U

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 0e29e7f1-fea7-44a3-ba03-35619fb91dfa
Taxonomy Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
IUPAC Name methyl 4-chloro-2-[2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-4-yl]-4-methylbenzoyl]-3-hydroxy-5-methoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H33ClO9/c1-15(2)8-9-17-11-18(35)12-19-21(14-33(4,5)43-31(17)19)24-16(3)10-22(36)26(28(24)37)29(38)25-20(32(40)42-7)13-23(41-6)27(34)30(25)39/h8,10-14,35-37,39H,9H2,1-7H3
InChI Key YZQIHIQIUVBGNF-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H33ClO9
Molecular Weight 609.10 g/mol
Exact Mass 608.1813103 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.61
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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methyl 4-chloro-2-[2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-4-yl]-4-methylbenzoyl]-3-hydroxy-5-methoxybenzoate
Methyl 4-chloro-2-(2,6-dihydroxy-3-(6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromen-4-yl)-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoic acid
methyl 4-chloro-2-(2,6-dihydroxy-3-(6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-4-yl)-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
Methyl 4-chloro-2-{2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromen-4-yl]-4-methylbenzoyl}-3-hydroxy-5-methoxybenzoic acid
RefChem:171957
CHEBI:220955

2D Structure

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2D Structure of Pestaloficiol U

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9716 97.16%
Caco-2 - 0.7849 78.49%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6735 67.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8032 80.32%
OATP1B3 inhibitior + 0.8086 80.86%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9711 97.11%
P-glycoprotein inhibitior + 0.8127 81.27%
P-glycoprotein substrate + 0.6156 61.56%
CYP3A4 substrate + 0.7029 70.29%
CYP2C9 substrate - 0.6098 60.98%
CYP2D6 substrate - 0.8428 84.28%
CYP3A4 inhibition - 0.8648 86.48%
CYP2C9 inhibition + 0.5808 58.08%
CYP2C19 inhibition + 0.5698 56.98%
CYP2D6 inhibition - 0.8140 81.40%
CYP1A2 inhibition - 0.6384 63.84%
CYP2C8 inhibition + 0.8962 89.62%
CYP inhibitory promiscuity + 0.8463 84.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8561 85.61%
Carcinogenicity (trinary) Danger 0.5437 54.37%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8729 87.29%
Skin irritation - 0.7459 74.59%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8744 87.44%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8368 83.68%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5107 51.07%
Acute Oral Toxicity (c) III 0.5338 53.38%
Estrogen receptor binding + 0.8883 88.83%
Androgen receptor binding + 0.6801 68.01%
Thyroid receptor binding + 0.6483 64.83%
Glucocorticoid receptor binding + 0.8074 80.74%
Aromatase binding + 0.7428 74.28%
PPAR gamma + 0.7457 74.57%
Honey bee toxicity - 0.7797 77.97%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6234 62.34%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.87% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 96.61% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.16% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 95.84% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.92% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.54% 97.21%
CHEMBL3194 P02766 Transthyretin 92.26% 90.71%
CHEMBL4208 P20618 Proteasome component C5 92.07% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.05% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.75% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.25% 91.07%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.77% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.65% 96.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.48% 94.42%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.23% 96.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.64% 89.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.65% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.47% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.10% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.58% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.71% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 82.32% 91.19%
CHEMBL230 P35354 Cyclooxygenase-2 82.19% 89.63%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.62% 90.24%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.80% 97.28%
CHEMBL2581 P07339 Cathepsin D 80.70% 98.95%

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 132969604
LOTUS LTS0078118
wikiData Q77505071