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7-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)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 805646cf-d7bd-48b0-b6e4-00038d38f0f8
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
InChI InChI=1S/C34H42O19/c1-11-23(38)26(41)29(44)32(48-11)47-10-21-25(40)28(43)31(53-33-30(45)27(42)24(39)12(2)49-33)34(52-21)50-14-7-16(36)22-17(37)9-19(51-20(22)8-14)13-4-5-18(46-3)15(35)6-13/h4-9,11-12,21,23-36,38-45H,10H2,1-3H3
InChI Key NLOYJTQYMYDUFN-UHFFFAOYSA-N
Popularity 0 references 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 -1.90
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 7-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)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 - 0.4796 47.96%
Caco-2 - 0.8905 89.05%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6680 66.80%
OATP2B1 inhibitior - 0.5728 57.28%
OATP1B1 inhibitior + 0.9396 93.96%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6140 61.40%
P-glycoprotein inhibitior - 0.6389 63.89%
P-glycoprotein substrate + 0.8467 84.67%
CYP3A4 substrate + 0.5838 58.38%
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 + 0.7785 77.85%
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 - 0.9154 91.54%
Skin irritation - 0.8382 83.82%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.5764 57.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7347 73.47%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9454 94.54%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.9342 93.42%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.8256 82.56%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.5600 56.00%
Glucocorticoid receptor binding + 0.6090 60.90%
Aromatase binding + 0.5288 52.88%
PPAR gamma + 0.7194 71.94%
Honey bee toxicity - 0.6632 66.32%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
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
CHEMBL1951 P21397 Monoamine oxidase A 99.14% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.11% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.72% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.29% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.08% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.03% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.50% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.96% 96.09%
CHEMBL3194 P02766 Transthyretin 90.80% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.33% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.11% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 88.71% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.23% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.15% 95.89%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.95% 83.57%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.93% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.22% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 83.01% 93.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.79% 90.71%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.77% 81.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.73% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.46% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.88% 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.
Buddleja madagascariensis

Cross-Links

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PubChem 73829962
LOTUS LTS0149675
wikiData Q105181494