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5-Hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(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 5784148f-1815-4e29-b006-ff6930ba3c71
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
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)OC6C(C(C(C(O6)CO)O)O)O)O)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)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(48-9)49-11-5-13(37)18-15(6-11)50-29(30(22(18)41)54-33-28(47)25(44)21(40)17(8-35)53-33)10-2-3-14(12(36)4-10)51-32-27(46)24(43)20(39)16(7-34)52-32/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3
InChI Key CUNHEVJFIYAKHY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O21
Molecular Weight 772.70 g/mol
Exact Mass 772.20620828 g/mol
Topological Polar Surface Area (TPSA) 345.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -4.57
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(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 - 0.5372 53.72%
Caco-2 - 0.9092 90.92%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6684 66.84%
OATP2B1 inhibitior - 0.7069 70.69%
OATP1B1 inhibitior + 0.9396 93.96%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7038 70.38%
P-glycoprotein inhibitior + 0.6030 60.30%
P-glycoprotein substrate - 0.5227 52.27%
CYP3A4 substrate + 0.6189 61.89%
CYP2C9 substrate - 0.6986 69.86%
CYP2D6 substrate - 0.8617 86.17%
CYP3A4 inhibition - 0.9550 95.50%
CYP2C9 inhibition - 0.9252 92.52%
CYP2C19 inhibition - 0.9129 91.29%
CYP2D6 inhibition - 0.9613 96.13%
CYP1A2 inhibition - 0.8948 89.48%
CYP2C8 inhibition + 0.7904 79.04%
CYP inhibitory promiscuity - 0.6991 69.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6759 67.59%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.8374 83.74%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.5101 51.01%
Human Ether-a-go-go-Related Gene inhibition + 0.8257 82.57%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9289 92.89%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8784 87.84%
Acute Oral Toxicity (c) III 0.5567 55.67%
Estrogen receptor binding + 0.7822 78.22%
Androgen receptor binding + 0.5517 55.17%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.5385 53.85%
Aromatase binding + 0.5331 53.31%
PPAR gamma + 0.7236 72.36%
Honey bee toxicity - 0.7591 75.91%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6099 60.99%
Fish aquatic toxicity + 0.8024 80.24%

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 97.99% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.37% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.30% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 97.27% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.66% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.24% 86.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 92.36% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.10% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.57% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.33% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.82% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.65% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.51% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.15% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.17% 95.56%
CHEMBL3194 P02766 Transthyretin 83.10% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.06% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.88% 90.71%
CHEMBL4208 P20618 Proteasome component C5 80.59% 90.00%

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.
Moricandia arvensis

Cross-Links

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PubChem 72774693
LOTUS LTS0233530
wikiData Q104970387