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2-[4-[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-7-hydroxy-5-[(2R,3S,4S,5R,6S)-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 948734e6-ec24-4b84-abbb-fb46114d3b78
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name 2-[4-[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-7-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H40O18/c1-11-22(37)24(39)27(42)32(45-11)49-19-8-14(35)7-18-21(19)16(36)9-17(48-18)13-3-5-15(6-4-13)47-31-29(44)26(41)30(12(2)46-31)51-33-28(43)25(40)23(38)20(10-34)50-33/h3-9,11-12,20,22-35,37-44H,10H2,1-2H3/t11-,12-,20+,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+/m0/s1
InChI Key JMLXPKIHYARJSZ-RRIKLHCTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O18
Molecular Weight 724.70 g/mol
Exact Mass 724.22146442 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -2.60
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-7-hydroxy-5-[(2R,3S,4S,5R,6S)-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 - 0.5360 53.60%
Caco-2 - 0.8904 89.04%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7205 72.05%
OATP2B1 inhibitior - 0.5707 57.07%
OATP1B1 inhibitior + 0.8869 88.69%
OATP1B3 inhibitior + 0.9508 95.08%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7299 72.99%
P-glycoprotein inhibitior + 0.5940 59.40%
P-glycoprotein substrate - 0.5419 54.19%
CYP3A4 substrate + 0.6465 64.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8471 84.71%
CYP3A4 inhibition - 0.9050 90.50%
CYP2C9 inhibition - 0.9479 94.79%
CYP2C19 inhibition - 0.9591 95.91%
CYP2D6 inhibition - 0.9583 95.83%
CYP1A2 inhibition - 0.9150 91.50%
CYP2C8 inhibition + 0.6581 65.81%
CYP inhibitory promiscuity - 0.7285 72.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6874 68.74%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9114 91.14%
Skin irritation - 0.8367 83.67%
Skin corrosion - 0.9671 96.71%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6814 68.14%
Micronuclear + 0.6233 62.33%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9397 93.97%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8371 83.71%
Acute Oral Toxicity (c) III 0.6517 65.17%
Estrogen receptor binding + 0.7860 78.60%
Androgen receptor binding + 0.6247 62.47%
Thyroid receptor binding + 0.5536 55.36%
Glucocorticoid receptor binding + 0.6042 60.42%
Aromatase binding + 0.5801 58.01%
PPAR gamma + 0.7087 70.87%
Honey bee toxicity - 0.6621 66.21%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.8190 81.90%

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 99.18% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.21% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.90% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 96.12% 83.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.97% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.98% 86.92%
CHEMBL1951 P21397 Monoamine oxidase A 91.96% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 89.66% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.53% 95.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.22% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.86% 96.21%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.78% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.25% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.44% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.85% 97.09%
CHEMBL3194 P02766 Transthyretin 85.59% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.94% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.80% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.62% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.50% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.14% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 80.70% 94.45%

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.
Asplenium normale

Cross-Links

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PubChem 163021366
LOTUS LTS0086346
wikiData Q105131521