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Camelliquercetiside B

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 a7765320-c2b7-4644-9554-8d986a227250
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
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)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O)OC7C(C(C(C(O7)CO)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)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
InChI InChI=1S/C42H46O23/c1-15-28(50)37(64-41-34(56)32(54)29(51)24(13-43)61-41)35(57)40(59-15)58-14-25-30(52)33(55)39(63-26(49)9-4-16-2-6-18(44)7-3-16)42(62-25)65-38-31(53)27-22(48)11-19(45)12-23(27)60-36(38)17-5-8-20(46)21(47)10-17/h2-12,15,24-25,28-30,32-35,37,39-48,50-52,54-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,30+,32-,33-,34+,35+,37+,39+,40+,41-,42-/m0/s1
InChI Key FMFFYFPHHRLGQM-SLBAZVKTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H46O23
Molecular Weight 918.80 g/mol
Exact Mass 918.24298771 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.89
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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CHEMBL1957047

2D Structure

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2D Structure of Camelliquercetiside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5206 52.06%
Caco-2 - 0.8826 88.26%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6000 60.00%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8513 85.13%
OATP1B3 inhibitior + 0.9821 98.21%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8030 80.30%
P-glycoprotein inhibitior + 0.6895 68.95%
P-glycoprotein substrate + 0.6903 69.03%
CYP3A4 substrate + 0.7101 71.01%
CYP2C9 substrate - 0.8179 81.79%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.9447 94.47%
CYP2C9 inhibition - 0.8753 87.53%
CYP2C19 inhibition - 0.8811 88.11%
CYP2D6 inhibition - 0.9526 95.26%
CYP1A2 inhibition - 0.9136 91.36%
CYP2C8 inhibition + 0.8918 89.18%
CYP inhibitory promiscuity - 0.7318 73.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.8395 83.95%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7471 74.71%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9577 95.77%
Acute Oral Toxicity (c) III 0.5224 52.24%
Estrogen receptor binding + 0.7605 76.05%
Androgen receptor binding + 0.6165 61.65%
Thyroid receptor binding + 0.5341 53.41%
Glucocorticoid receptor binding + 0.5797 57.97%
Aromatase binding - 0.4863 48.63%
PPAR gamma + 0.7449 74.49%
Honey bee toxicity - 0.6645 66.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9345 93.45%

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 99.85% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.19% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.93% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 98.86% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL3194 P02766 Transthyretin 94.45% 90.71%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 94.11% 80.78%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.73% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.20% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.57% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 92.25% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.05% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.70% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.55% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.18% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.35% 99.15%
CHEMBL242 Q92731 Estrogen receptor beta 85.66% 98.35%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.26% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.84% 97.09%
CHEMBL4208 P20618 Proteasome component C5 83.67% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.95% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.88% 91.71%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.55% 88.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.10% 97.36%

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 sinensis

Cross-Links

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PubChem 57384054
NPASS NPC249560
ChEMBL CHEMBL1957047
LOTUS LTS0232499
wikiData Q104997818