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5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 565b7da0-edd2-4832-9433-8b4f86d671c0
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 5-hydroxy-7-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical) COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O
SMILES (Isomeric) COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O
InChI InChI=1S/C28H32O16/c1-39-12-6-13(31)17-14(7-12)41-25(26(20(17)34)44-28-24(38)22(36)19(33)16(9-30)43-28)10-2-4-11(5-3-10)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3
InChI Key KKPKUPKKMALLKG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O16
Molecular Weight 624.50 g/mol
Exact Mass 624.16903493 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -2.47
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
FT-0777230
B0005-479850

2D Structure

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2D Structure of 5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 - 0.5457 54.57%
Caco-2 - 0.9160 91.60%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5961 59.61%
OATP2B1 inhibitior - 0.5676 56.76%
OATP1B1 inhibitior + 0.9260 92.60%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5529 55.29%
P-glycoprotein inhibitior + 0.5814 58.14%
P-glycoprotein substrate - 0.7585 75.85%
CYP3A4 substrate + 0.6142 61.42%
CYP2C9 substrate - 0.8485 84.85%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.9437 94.37%
CYP2C9 inhibition - 0.9060 90.60%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.9150 91.50%
CYP2C8 inhibition + 0.7330 73.30%
CYP inhibitory promiscuity - 0.7142 71.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6642 66.42%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.8320 83.20%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6939 69.39%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.9324 93.24%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8323 83.23%
Acute Oral Toxicity (c) III 0.6678 66.78%
Estrogen receptor binding + 0.7596 75.96%
Androgen receptor binding + 0.6483 64.83%
Thyroid receptor binding - 0.4943 49.43%
Glucocorticoid receptor binding - 0.4758 47.58%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6819 68.19%
Honey bee toxicity - 0.8199 81.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.6698 66.98%

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 99.39% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.39% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.78% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.07% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.73% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.92% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.83% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.60% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.86% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 90.12% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.55% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.64% 86.92%
CHEMBL4208 P20618 Proteasome component C5 85.01% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.86% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 84.46% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.67% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.36% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 80.16% 93.31%

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.
Nervilia fordii
Phyllolobium chinense

Cross-Links

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PubChem 56677686
NPASS NPC255634
LOTUS LTS0078436
wikiData Q105142303