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3-[4-(5,7-Dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2-(3,4-dihydroxyphenyl)-2,3,5,7-tetrahydroxychromen-4-one

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 0f1e8ae2-d5cf-4fc5-b024-47d1826a12de
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 2-prenylated flavones
IUPAC Name 3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2-(3,4-dihydroxyphenyl)-2,3,5,7-tetrahydroxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H30O15/c1-15(2)4-6-19-20(32-33(48-3)31(44)28-23(41)11-17(37)13-26(28)49-32)7-9-25(30(19)43)50-36(47)34(45)29-24(42)12-18(38)14-27(29)51-35(36,46)16-5-8-21(39)22(40)10-16/h4-5,7-14,37-43,46-47H,6H2,1-3H3
InChI Key OGMMMIQNKISVCQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H30O15
Molecular Weight 702.60 g/mol
Exact Mass 702.15847025 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.10
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-(5,7-Dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2-(3,4-dihydroxyphenyl)-2,3,5,7-tetrahydroxychromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9001 90.01%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5724 57.24%
OATP2B1 inhibitior + 0.5687 56.87%
OATP1B1 inhibitior + 0.8274 82.74%
OATP1B3 inhibitior + 0.8220 82.20%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9960 99.60%
P-glycoprotein inhibitior + 0.7948 79.48%
P-glycoprotein substrate + 0.6732 67.32%
CYP3A4 substrate + 0.6958 69.58%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.8358 83.58%
CYP3A4 inhibition - 0.8521 85.21%
CYP2C9 inhibition + 0.5224 52.24%
CYP2C19 inhibition + 0.5679 56.79%
CYP2D6 inhibition - 0.8821 88.21%
CYP1A2 inhibition - 0.8807 88.07%
CYP2C8 inhibition + 0.8668 86.68%
CYP inhibitory promiscuity - 0.6010 60.10%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5964 59.64%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8788 87.88%
Skin irritation - 0.7576 75.76%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6452 64.52%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8400 84.00%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8359 83.59%
Acute Oral Toxicity (c) III 0.6202 62.02%
Estrogen receptor binding + 0.8473 84.73%
Androgen receptor binding + 0.8409 84.09%
Thyroid receptor binding + 0.5885 58.85%
Glucocorticoid receptor binding + 0.8063 80.63%
Aromatase binding + 0.6762 67.62%
PPAR gamma + 0.7330 73.30%
Honey bee toxicity - 0.6799 67.99%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9941 99.41%

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 99.82% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.22% 91.49%
CHEMBL240 Q12809 HERG 97.55% 89.76%
CHEMBL2581 P07339 Cathepsin D 97.40% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.70% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.97% 89.00%
CHEMBL3194 P02766 Transthyretin 94.97% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.49% 86.33%
CHEMBL1929 P47989 Xanthine dehydrogenase 93.52% 96.12%
CHEMBL4208 P20618 Proteasome component C5 92.06% 90.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.33% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.22% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.65% 94.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.07% 94.42%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.40% 96.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.78% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.38% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 85.56% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.32% 99.17%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.16% 80.78%
CHEMBL1937 Q92769 Histone deacetylase 2 82.77% 94.75%
CHEMBL2535 P11166 Glucose transporter 82.09% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.93% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.68% 96.21%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.11% 96.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.97% 89.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.55% 82.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.04% 96.00%

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.
Podophyllum versipelle

Cross-Links

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PubChem 13914152
LOTUS LTS0101884
wikiData Q105191710