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3-[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]-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-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 f030d081-b350-4311-b81e-bb18797be43d
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 3-[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]-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)C)O)O)O)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=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)C)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C39H50O23/c1-12-23(42)28(47)32(51)36(56-12)55-11-21-27(46)31(50)35(62-38-34(53)30(49)26(45)20(9-40)60-38)39(61-21)58-15-5-3-14(4-6-15)17-10-54-19-8-16(7-18(41)22(19)25(17)44)59-37-33(52)29(48)24(43)13(2)57-37/h3-8,10,12-13,20-21,23-24,26-43,45-53H,9,11H2,1-2H3
InChI Key MIWHJCSFQVQUHS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O23
Molecular Weight 886.80 g/mol
Exact Mass 886.27428784 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -4.77
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[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]-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-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 - 0.5497 54.97%
Caco-2 - 0.8805 88.05%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6766 67.66%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.9320 93.20%
OATP1B3 inhibitior + 0.9600 96.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9118 91.18%
P-glycoprotein inhibitior + 0.6586 65.86%
P-glycoprotein substrate - 0.5656 56.56%
CYP3A4 substrate + 0.6639 66.39%
CYP2C9 substrate - 0.6986 69.86%
CYP2D6 substrate - 0.8617 86.17%
CYP3A4 inhibition - 0.9374 93.74%
CYP2C9 inhibition - 0.9309 93.09%
CYP2C19 inhibition - 0.9265 92.65%
CYP2D6 inhibition - 0.9638 96.38%
CYP1A2 inhibition - 0.8967 89.67%
CYP2C8 inhibition + 0.6743 67.43%
CYP inhibitory promiscuity - 0.6970 69.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7090 70.90%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.8493 84.93%
Skin corrosion - 0.9639 96.39%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7624 76.24%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9309 93.09%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7394 73.94%
Acute Oral Toxicity (c) III 0.6183 61.83%
Estrogen receptor binding + 0.7900 79.00%
Androgen receptor binding + 0.5654 56.54%
Thyroid receptor binding + 0.5540 55.40%
Glucocorticoid receptor binding + 0.5709 57.09%
Aromatase binding + 0.5245 52.45%
PPAR gamma + 0.7575 75.75%
Honey bee toxicity - 0.7056 70.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5050 50.50%
Fish aquatic toxicity + 0.8349 83.49%

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 99.41% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.26% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.82% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.17% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.68% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 95.10% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.39% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.49% 99.15%
CHEMBL226 P30542 Adenosine A1 receptor 91.09% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.68% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.45% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.78% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.38% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.35% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.25% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.94% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.84% 95.78%
CHEMBL1907 P15144 Aminopeptidase N 85.42% 93.31%
CHEMBL4208 P20618 Proteasome component C5 84.99% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.23% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.08% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.75% 95.83%

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.
Styphnolobium japonicum

Cross-Links

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PubChem 163012622
LOTUS LTS0077321
wikiData Q105165260