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2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-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 bce171fe-fcfc-486d-9879-9212757b140e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O
InChI InChI=1S/C32H38O20/c1-9-19(38)23(42)25(44)30(48-9)47-8-17-21(40)28(51-31-24(43)20(39)15(37)7-46-31)26(45)32(50-17)52-29-22(41)18-14(36)5-11(33)6-16(18)49-27(29)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23+,24+,25+,26+,28-,30+,31-,32-/m0/s1
InChI Key CQMSQHDOEOFIOD-NPSKNBIOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O20
Molecular Weight 742.60 g/mol
Exact Mass 742.19564360 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -3.22
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-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 + 0.5635 56.35%
Caco-2 - 0.9199 91.99%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6570 65.70%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior + 0.9016 90.16%
OATP1B3 inhibitior + 0.9190 91.90%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.4518 45.18%
P-glycoprotein inhibitior - 0.5537 55.37%
P-glycoprotein substrate + 0.6606 66.06%
CYP3A4 substrate + 0.6880 68.80%
CYP2C9 substrate - 0.7038 70.38%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.9513 95.13%
CYP2C9 inhibition - 0.9536 95.36%
CYP2C19 inhibition - 0.9338 93.38%
CYP2D6 inhibition - 0.9439 94.39%
CYP1A2 inhibition - 0.9091 90.91%
CYP2C8 inhibition + 0.8343 83.43%
CYP inhibitory promiscuity - 0.8349 83.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6383 63.83%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.8252 82.52%
Skin corrosion - 0.9585 95.85%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3801 38.01%
Micronuclear + 0.6933 69.33%
Hepatotoxicity + 0.5951 59.51%
skin sensitisation - 0.9218 92.18%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9621 96.21%
Acute Oral Toxicity (c) III 0.6372 63.72%
Estrogen receptor binding + 0.8211 82.11%
Androgen receptor binding + 0.6170 61.70%
Thyroid receptor binding + 0.5352 53.52%
Glucocorticoid receptor binding + 0.5434 54.34%
Aromatase binding + 0.6099 60.99%
PPAR gamma + 0.7404 74.04%
Honey bee toxicity - 0.7206 72.06%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.8359 83.59%

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 99.83% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.68% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.30% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.79% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.68% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.95% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.85% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.72% 95.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.79% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.57% 95.56%
CHEMBL4208 P20618 Proteasome component C5 86.87% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.28% 97.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.67% 80.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.57% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.55% 90.71%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.94% 80.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.70% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.41% 95.78%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.81% 92.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.70% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 80.67% 95.93%

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.
Camellia reticulata

Cross-Links

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PubChem 102394764
LOTUS LTS0212353
wikiData Q104968140