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2-[4-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5-dihydroxy-7-methoxychromen-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 f3d48e61-651d-4947-9794-761affb0ddc9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name 2-[4-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5-dihydroxy-7-methoxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC4=CC=C(C=C4)C5=C(C(=O)C6=C(C=C(C=C6O5)OC)O)O)O)O)O)C)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=CC=C(C=C4)C5=C(C(=O)C6=C(C=C(C=C6O5)OC)O)O)O)O)O)C)O)O)O)O
InChI InChI=1S/C34H42O19/c1-11-20(36)24(40)27(43)33(49-11)53-31-21(37)12(2)48-32(29(31)45)47-10-18-22(38)25(41)28(44)34(52-18)50-14-6-4-13(5-7-14)30-26(42)23(39)19-16(35)8-15(46-3)9-17(19)51-30/h4-9,11-12,18,20-22,24-25,27-29,31-38,40-45H,10H2,1-3H3/t11-,12-,18+,20-,21-,22-,24+,25-,27+,28+,29+,31+,32+,33-,34+/m0/s1
InChI Key JMALHOZLBNCFFO-GPVVNOSQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H42O19
Molecular Weight 754.70 g/mol
Exact Mass 754.23202911 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.24
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5-dihydroxy-7-methoxychromen-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 - 0.4796 47.96%
Caco-2 - 0.8801 88.01%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6680 66.80%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.8797 87.97%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7628 76.28%
P-glycoprotein inhibitior + 0.6268 62.68%
P-glycoprotein substrate + 0.6540 65.40%
CYP3A4 substrate + 0.6557 65.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.9310 93.10%
CYP2C9 inhibition - 0.9351 93.51%
CYP2C19 inhibition - 0.9301 93.01%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.9113 91.13%
CYP2C8 inhibition + 0.7998 79.98%
CYP inhibitory promiscuity - 0.6965 69.65%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6809 68.09%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.8382 83.82%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6450 64.50%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9454 94.54%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.9706 97.06%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.7882 78.82%
Androgen receptor binding + 0.5873 58.73%
Thyroid receptor binding + 0.5449 54.49%
Glucocorticoid receptor binding + 0.6196 61.96%
Aromatase binding + 0.6085 60.85%
PPAR gamma + 0.7098 70.98%
Honey bee toxicity - 0.7564 75.64%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8533 85.33%

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 99.78% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.21% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.83% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.89% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.73% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.26% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.34% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.42% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.42% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 92.19% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.21% 95.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.73% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.50% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.51% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 87.35% 93.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.89% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.13% 86.92%
CHEMBL4208 P20618 Proteasome component C5 86.08% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.40% 81.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.33% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.54% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.12% 99.23%

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.
Lycopodium annotinum
Rhamnus disperma

Cross-Links

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PubChem 100998067
NPASS NPC105805
LOTUS LTS0116506
wikiData Q105131215