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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-(hydroxymethyl)oxan-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 31be9dcd-d565-4c65-82db-87ab01bddfbf
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-(hydroxymethyl)oxan-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)CO)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)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C39H50O24/c1-12-23(43)28(48)32(52)36(57-12)56-11-21-27(47)31(51)35(63-38-34(54)30(50)26(46)20(9-41)61-38)39(62-21)58-14-4-2-13(3-5-14)16-10-55-18-7-15(6-17(42)22(18)24(16)44)59-37-33(53)29(49)25(45)19(8-40)60-37/h2-7,10,12,19-21,23,25-43,45-54H,8-9,11H2,1H3
InChI Key OLHAWKMGGHPTPD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O24
Molecular Weight 902.80 g/mol
Exact Mass 902.26920246 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -5.80
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 12

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-(hydroxymethyl)oxan-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 - 0.5372 53.72%
Caco-2 - 0.8805 88.05%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6684 66.84%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.9320 93.20%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8830 88.30%
P-glycoprotein inhibitior + 0.6629 66.29%
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 - 0.9550 95.50%
CYP2C9 inhibition - 0.9252 92.52%
CYP2C19 inhibition - 0.9129 91.29%
CYP2D6 inhibition - 0.9613 96.13%
CYP1A2 inhibition - 0.8948 89.48%
CYP2C8 inhibition + 0.6743 67.43%
CYP inhibitory promiscuity - 0.6991 69.91%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6759 67.59%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.8374 83.74%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7900 79.00%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9289 92.89%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7394 73.94%
Acute Oral Toxicity (c) III 0.5567 55.67%
Estrogen receptor binding + 0.7905 79.05%
Androgen receptor binding + 0.5672 56.72%
Thyroid receptor binding + 0.5437 54.37%
Glucocorticoid receptor binding + 0.5503 55.03%
Aromatase binding + 0.5222 52.22%
PPAR gamma + 0.7606 76.06%
Honey bee toxicity - 0.7056 70.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5050 50.50%
Fish aquatic toxicity + 0.8024 80.24%

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 163043551
LOTUS LTS0222288
wikiData Q105193976