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7-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)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 f573afe0-6de8-4be6-baa1-85a193c42e69
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H32O16/c1-37-15-5-19-18(42-11-43-19)3-12(15)14-7-39-16-6-20(17(38-2)4-13(16)22(14)31)44-27-25(34)24(33)23(32)21(45-27)8-40-28-26(35)29(36,9-30)10-41-28/h3-7,21,23-28,30,32-36H,8-11H2,1-2H3
InChI Key KAZTVTFKDLJVBH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H32O16
Molecular Weight 636.60 g/mol
Exact Mass 636.16903493 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.15
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)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 + 0.7034 70.34%
Caco-2 - 0.8827 88.27%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6318 63.18%
OATP2B1 inhibitior - 0.7195 71.95%
OATP1B1 inhibitior + 0.8892 88.92%
OATP1B3 inhibitior + 0.9571 95.71%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7506 75.06%
P-glycoprotein inhibitior + 0.6389 63.89%
P-glycoprotein substrate + 0.5685 56.85%
CYP3A4 substrate + 0.6945 69.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8359 83.59%
CYP3A4 inhibition - 0.5777 57.77%
CYP2C9 inhibition - 0.8919 89.19%
CYP2C19 inhibition - 0.8219 82.19%
CYP2D6 inhibition - 0.8842 88.42%
CYP1A2 inhibition - 0.9079 90.79%
CYP2C8 inhibition + 0.5608 56.08%
CYP inhibitory promiscuity - 0.7397 73.97%
UGT catelyzed + 0.6362 63.62%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5926 59.26%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9250 92.50%
Skin irritation - 0.8085 80.85%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis + 0.5346 53.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3641 36.41%
Micronuclear + 0.6074 60.74%
Hepatotoxicity - 0.6101 61.01%
skin sensitisation - 0.8667 86.67%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6109 61.09%
Acute Oral Toxicity (c) III 0.6425 64.25%
Estrogen receptor binding + 0.8435 84.35%
Androgen receptor binding + 0.6483 64.83%
Thyroid receptor binding + 0.5304 53.04%
Glucocorticoid receptor binding + 0.6933 69.33%
Aromatase binding + 0.5973 59.73%
PPAR gamma + 0.7279 72.79%
Honey bee toxicity - 0.7384 73.84%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7998 79.98%

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 99.69% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.82% 96.77%
CHEMBL2581 P07339 Cathepsin D 96.98% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.69% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.08% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.14% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.95% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 91.98% 92.98%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.83% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.95% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.70% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.41% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.06% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.17% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.05% 96.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.91% 89.62%
CHEMBL1937 Q92769 Histone deacetylase 2 86.75% 94.75%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 85.79% 92.38%
CHEMBL2535 P11166 Glucose transporter 85.78% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.29% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.96% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.95% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.48% 95.83%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.06% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.53% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.12% 85.14%

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.
Dalbergia nigrescens

Cross-Links

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PubChem 162983693
LOTUS LTS0165622
wikiData Q105138059