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Pestaloficiol L

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 4ad638a9-dd46-44f9-b98e-5a2af3efc791
Taxonomy Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
IUPAC Name methyl 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) CC1=CC(=C(C(=C1C2=CC(OC3=C(C=C(C=C23)O)CC=C(C)C)(C)C)O)C(=O)C4=C(C=C(C=C4O)OC)C(=O)OC)O
SMILES (Isomeric) CC1=CC(=C(C(=C1C2=CC(OC3=C(C=C(C=C23)O)CC=C(C)C)(C)C)O)C(=O)C4=C(C=C(C=C4O)OC)C(=O)OC)O
InChI InChI=1S/C33H34O9/c1-16(2)8-9-18-11-19(34)12-21-23(15-33(4,5)42-31(18)21)26-17(3)10-24(35)28(29(26)37)30(38)27-22(32(39)41-7)13-20(40-6)14-25(27)36/h8,10-15,34-37H,9H2,1-7H3
InChI Key OKBVEGJXRLVXHT-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H34O9
Molecular Weight 574.60 g/mol
Exact Mass 574.22028266 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.96
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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methyl 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 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 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 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:171953
1174415-59-8
CHEMBL1078132
CHEBI:225251
methyl 2-[2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-4-yl]-4-methyl-benzoyl]-3-hydroxy-5-methoxy-benzoate

2D Structure

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2D Structure of Pestaloficiol L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9589 95.89%
Caco-2 - 0.7750 77.50%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7354 73.54%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8055 80.55%
OATP1B3 inhibitior - 0.2410 24.10%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9378 93.78%
P-glycoprotein inhibitior + 0.8207 82.07%
P-glycoprotein substrate + 0.5787 57.87%
CYP3A4 substrate + 0.6752 67.52%
CYP2C9 substrate - 0.6007 60.07%
CYP2D6 substrate - 0.8329 83.29%
CYP3A4 inhibition - 0.7679 76.79%
CYP2C9 inhibition + 0.7066 70.66%
CYP2C19 inhibition + 0.6896 68.96%
CYP2D6 inhibition - 0.7649 76.49%
CYP1A2 inhibition + 0.5172 51.72%
CYP2C8 inhibition + 0.8626 86.26%
CYP inhibitory promiscuity + 0.8449 84.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5696 56.96%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8234 82.34%
Skin irritation - 0.7566 75.66%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8238 82.38%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8504 85.04%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5205 52.05%
Acute Oral Toxicity (c) III 0.5405 54.05%
Estrogen receptor binding + 0.8722 87.22%
Androgen receptor binding + 0.6819 68.19%
Thyroid receptor binding + 0.5864 58.64%
Glucocorticoid receptor binding + 0.8000 80.00%
Aromatase binding + 0.7206 72.06%
PPAR gamma + 0.7132 71.32%
Honey bee toxicity - 0.7742 77.42%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9959 99.59%

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 99.79% 91.11%
CHEMBL4208 P20618 Proteasome component C5 94.58% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.26% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 94.23% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.09% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.48% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.37% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.96% 99.15%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.16% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.76% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.64% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.26% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.96% 94.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.53% 94.42%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.04% 97.28%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.18% 95.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.62% 96.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.13% 90.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.73% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.88% 85.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.56% 96.00%
CHEMBL3194 P02766 Transthyretin 81.35% 90.71%
CHEMBL2581 P07339 Cathepsin D 81.19% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.93% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 80.49% 91.19%

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 44254253
LOTUS LTS0174713
wikiData Q77510162