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7-[4-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-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 e0a03c21-6152-4f0c-94a3-a887b8dc1104
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 7-[4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=COC5=CC6=C(C(=C5C4=O)OC)OCO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=COC5=CC6=C(C(=C5C4=O)OC)OCO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C35H42O20/c1-12-21(37)25(41)28(44)33(51-12)48-10-19-24(40)27(43)32(55-34-29(45)26(42)23(39)18(8-36)53-34)35(54-19)52-14-5-3-13(4-6-14)15-9-47-16-7-17-30(50-11-49-17)31(46-2)20(16)22(15)38/h3-7,9,12,18-19,21,23-29,32-37,39-45H,8,10-11H2,1-2H3
InChI Key WSMBOPLKCMDBPQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H42O20
Molecular Weight 782.70 g/mol
Exact Mass 782.22694372 g/mol
Topological Polar Surface Area (TPSA) 291.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -2.95
H-Bond Acceptor 20
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[4-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5958 59.58%
Caco-2 - 0.8855 88.55%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6367 63.67%
OATP2B1 inhibitior - 0.7210 72.10%
OATP1B1 inhibitior + 0.9046 90.46%
OATP1B3 inhibitior + 0.9648 96.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8071 80.71%
P-glycoprotein inhibitior + 0.6135 61.35%
P-glycoprotein substrate - 0.5163 51.63%
CYP3A4 substrate + 0.6795 67.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8367 83.67%
CYP3A4 inhibition - 0.5237 52.37%
CYP2C9 inhibition - 0.8011 80.11%
CYP2C19 inhibition - 0.7261 72.61%
CYP2D6 inhibition - 0.8817 88.17%
CYP1A2 inhibition - 0.9203 92.03%
CYP2C8 inhibition + 0.6186 61.86%
CYP inhibitory promiscuity + 0.6363 63.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6053 60.53%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.8240 82.40%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7868 78.68%
Micronuclear + 0.7133 71.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8990 89.90%
Acute Oral Toxicity (c) III 0.7719 77.19%
Estrogen receptor binding + 0.8066 80.66%
Androgen receptor binding + 0.5990 59.90%
Thyroid receptor binding - 0.5134 51.34%
Glucocorticoid receptor binding + 0.5686 56.86%
Aromatase binding - 0.4880 48.80%
PPAR gamma + 0.7276 72.76%
Honey bee toxicity - 0.6780 67.80%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7675 76.75%

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 99.67% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.62% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.62% 96.77%
CHEMBL2581 P07339 Cathepsin D 97.04% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.58% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.40% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.74% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.59% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.02% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.11% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.00% 97.36%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.21% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.07% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.54% 95.56%
CHEMBL4208 P20618 Proteasome component C5 88.05% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.77% 95.83%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.98% 82.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.04% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 84.39% 93.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.30% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.36% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.39% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162884977
LOTUS LTS0150837
wikiData Q105311955