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3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-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 89c90b5d-bcff-44a3-ac71-060389ee411f
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
IUPAC Name 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES (Canonical) C1C(=CC(=O)C2=C1C(=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)C7=CC(=C(C=C7)O)O
SMILES (Isomeric) C1C(=CC(=O)C2=C1C(=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)C7=CC(=C(C=C7)O)O
InChI InChI=1S/C37H30O15/c38-13-27-32(46)34(48)35(49)37(52-27)51-26-12-24(45)28-19(7-16(9-22(28)43)15-3-6-20(41)21(42)8-15)29(26)31-33(47)30-23(44)10-18(40)11-25(30)50-36(31)14-1-4-17(39)5-2-14/h1-6,8-12,27,32,34-35,37-42,44-46,48-49H,7,13H2/t27-,32-,34+,35-,37-/m1/s1
InChI Key JVSQYTTXVOHJON-HQJCHOFBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H30O15
Molecular Weight 714.60 g/mol
Exact Mass 714.15847025 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-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 + 0.6365 63.65%
Caco-2 - 0.9271 92.71%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5732 57.32%
OATP2B1 inhibitior - 0.5541 55.41%
OATP1B1 inhibitior + 0.8670 86.70%
OATP1B3 inhibitior + 0.9719 97.19%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8407 84.07%
P-glycoprotein inhibitior + 0.7124 71.24%
P-glycoprotein substrate + 0.5319 53.19%
CYP3A4 substrate + 0.7065 70.65%
CYP2C9 substrate - 0.8150 81.50%
CYP2D6 substrate - 0.8592 85.92%
CYP3A4 inhibition - 0.9078 90.78%
CYP2C9 inhibition - 0.7442 74.42%
CYP2C19 inhibition - 0.8082 80.82%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.8538 85.38%
CYP2C8 inhibition + 0.9038 90.38%
CYP inhibitory promiscuity - 0.6609 66.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7257 72.57%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8890 88.90%
Skin irritation - 0.8025 80.25%
Skin corrosion - 0.9549 95.49%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7925 79.25%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8475 84.75%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7242 72.42%
Acute Oral Toxicity (c) III 0.3636 36.36%
Estrogen receptor binding + 0.8242 82.42%
Androgen receptor binding + 0.7381 73.81%
Thyroid receptor binding + 0.5186 51.86%
Glucocorticoid receptor binding - 0.5152 51.52%
Aromatase binding - 0.5597 55.97%
PPAR gamma + 0.7095 70.95%
Honey bee toxicity - 0.6476 64.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity + 0.9594 95.94%

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 99.74% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.96% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.39% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.88% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.30% 99.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.21% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.19% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.83% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.58% 99.15%
CHEMBL3194 P02766 Transthyretin 90.35% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.37% 95.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.01% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.62% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.78% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.70% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 84.34% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.74% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.70% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 83.58% 94.45%
CHEMBL4208 P20618 Proteasome component C5 83.02% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.22% 90.71%

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.
Garcinia multiflora

Cross-Links

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PubChem 5315333
LOTUS LTS0161670
wikiData Q105135932