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[5-Hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 2-methylpropanoate

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 1fc3a478-bdad-4da8-8c44-20a62cbea38f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 2-methylpropanoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)OC(=O)C(C)C)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)OC(=O)C(C)C)OC6C(C(C(C(O6)CO)O)O)O)O
InChI InChI=1S/C37H46O21/c1-12(2)34(50)56-33-31(57-35-28(48)26(46)23(43)19(10-38)54-35)22(42)13(3)51-37(33)52-16-8-17(41)21-18(9-16)53-30(14-4-6-15(40)7-5-14)32(25(21)45)58-36-29(49)27(47)24(44)20(11-39)55-36/h4-9,12-13,19-20,22-24,26-29,31,33,35-44,46-49H,10-11H2,1-3H3
InChI Key CSYBRHUSDBRWOI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H46O21
Molecular Weight 826.70 g/mol
Exact Mass 826.25315847 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -2.71
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5360 53.60%
Caco-2 - 0.8975 89.75%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6905 69.05%
OATP2B1 inhibitior - 0.5722 57.22%
OATP1B1 inhibitior + 0.8868 88.68%
OATP1B3 inhibitior + 0.9495 94.95%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9299 92.99%
P-glycoprotein inhibitior + 0.6433 64.33%
P-glycoprotein substrate + 0.5516 55.16%
CYP3A4 substrate + 0.6741 67.41%
CYP2C9 substrate + 0.5586 55.86%
CYP2D6 substrate - 0.8780 87.80%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.8555 85.55%
CYP2C19 inhibition - 0.9065 90.65%
CYP2D6 inhibition - 0.9587 95.87%
CYP1A2 inhibition - 0.8828 88.28%
CYP2C8 inhibition + 0.7607 76.07%
CYP inhibitory promiscuity - 0.8423 84.23%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6865 68.65%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.8664 86.64%
Skin corrosion - 0.9587 95.87%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8492 84.92%
Micronuclear + 0.5633 56.33%
Hepatotoxicity - 0.6697 66.97%
skin sensitisation - 0.9206 92.06%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8800 88.00%
Acute Oral Toxicity (c) III 0.6353 63.53%
Estrogen receptor binding + 0.8154 81.54%
Androgen receptor binding + 0.6534 65.34%
Thyroid receptor binding + 0.5473 54.73%
Glucocorticoid receptor binding + 0.5381 53.81%
Aromatase binding + 0.5312 53.12%
PPAR gamma + 0.7072 70.72%
Honey bee toxicity - 0.6796 67.96%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9165 91.65%

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 99.60% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.52% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.94% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.64% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.54% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.24% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.34% 95.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.14% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.88% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.99% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.88% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 91.32% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.82% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.09% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.65% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.29% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.68% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.12% 97.36%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.10% 94.80%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.12% 96.21%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.96% 95.78%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.96% 93.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.79% 96.00%

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.
Sinocrassula indica

Cross-Links

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PubChem 163034845
LOTUS LTS0059084
wikiData Q104969634