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3-[[6-[3-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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 7bfb728b-0176-48b8-a9ee-1cbbec734ccb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[[6-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
InChI InChI=1S/C36H42O23/c1-11-22(43)28(49)33(59-35-30(51)26(47)23(44)17(9-37)56-35)36(53-11)58-32-25(46)21-15(39)6-14(7-16(21)55-31(32)12-2-4-13(38)5-3-12)54-34-29(50)27(48)24(45)18(57-34)10-52-20(42)8-19(40)41/h2-7,11,17-18,22-24,26-30,33-39,43-45,47-51H,8-10H2,1H3,(H,40,41)
InChI Key QXKGSCLOHKRXKD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H42O23
Molecular Weight 842.70 g/mol
Exact Mass 842.21168758 g/mol
Topological Polar Surface Area (TPSA) 368.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -3.89
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[6-[3-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5437 54.37%
Caco-2 - 0.8878 88.78%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5887 58.87%
OATP2B1 inhibitior - 0.5741 57.41%
OATP1B1 inhibitior + 0.8929 89.29%
OATP1B3 inhibitior + 0.9650 96.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8584 85.84%
P-glycoprotein inhibitior + 0.6656 66.56%
P-glycoprotein substrate + 0.6058 60.58%
CYP3A4 substrate + 0.6818 68.18%
CYP2C9 substrate + 0.5649 56.49%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition - 0.9240 92.40%
CYP2C9 inhibition - 0.9457 94.57%
CYP2C19 inhibition - 0.9212 92.12%
CYP2D6 inhibition - 0.9525 95.25%
CYP1A2 inhibition - 0.8981 89.81%
CYP2C8 inhibition + 0.7998 79.98%
CYP inhibitory promiscuity - 0.9187 91.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6681 66.81%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.8464 84.64%
Skin corrosion - 0.9559 95.59%
Ames mutagenesis - 0.5137 51.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7706 77.06%
Micronuclear + 0.6159 61.59%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9225 92.25%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9233 92.33%
Acute Oral Toxicity (c) III 0.5641 56.41%
Estrogen receptor binding + 0.8043 80.43%
Androgen receptor binding + 0.6181 61.81%
Thyroid receptor binding - 0.4887 48.87%
Glucocorticoid receptor binding + 0.5881 58.81%
Aromatase binding + 0.5531 55.31%
PPAR gamma + 0.7304 73.04%
Honey bee toxicity - 0.7313 73.13%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6550 65.50%
Fish aquatic toxicity + 0.9009 90.09%

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 99.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.33% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.14% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.85% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.43% 95.64%
CHEMBL220 P22303 Acetylcholinesterase 94.18% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.93% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.58% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.29% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.77% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.30% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.00% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.54% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.46% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.67% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.83% 95.83%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.01% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.19% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.84% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.58% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.18% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.04% 91.19%

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.
Crocus chrysanthus

Cross-Links

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PubChem 162885510
LOTUS LTS0245221
wikiData Q105229658