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Theaflavanoside II

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 8ff0119c-41f5-439b-a6d8-36324b16be2f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)COC6C(C(C(CO6)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O)O
InChI InChI=1S/C32H40O18/c1-11-22(37)25(40)28(43)31(46-11)50-29-26(41)24(39)20(10-45-30-27(42)23(38)17(36)9-44-30)49-32(29)47-14-6-15(34)21-16(35)8-18(48-19(21)7-14)12-2-4-13(33)5-3-12/h2-7,11,17-18,20,22-34,36-43H,8-10H2,1H3/t11-,17+,18-,20+,22-,23-,24+,25+,26-,27+,28+,29+,30-,31-,32+/m0/s1
InChI Key VWZAZEGRFSUWHJ-FBYZIGHQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O18
Molecular Weight 712.60 g/mol
Exact Mass 712.22146442 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -2.70
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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943785-09-9
FS-8453

2D Structure

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2D Structure of Theaflavanoside II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5925 59.25%
Caco-2 - 0.9041 90.41%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7137 71.37%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.9183 91.83%
OATP1B3 inhibitior + 0.9228 92.28%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6827 68.27%
P-glycoprotein inhibitior - 0.6650 66.50%
P-glycoprotein substrate + 0.5352 53.52%
CYP3A4 substrate + 0.6815 68.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8428 84.28%
CYP3A4 inhibition - 0.9488 94.88%
CYP2C9 inhibition - 0.9543 95.43%
CYP2C19 inhibition - 0.9153 91.53%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.8945 89.45%
CYP2C8 inhibition + 0.5915 59.15%
CYP inhibitory promiscuity - 0.8711 87.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6792 67.92%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9175 91.75%
Skin irritation - 0.8344 83.44%
Skin corrosion - 0.9628 96.28%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7375 73.75%
Micronuclear + 0.5874 58.74%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9166 91.66%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8937 89.37%
Acute Oral Toxicity (c) III 0.5957 59.57%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding - 0.6052 60.52%
Thyroid receptor binding + 0.5257 52.57%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7174 71.74%
Honey bee toxicity - 0.6768 67.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5050 50.50%
Fish aquatic toxicity + 0.9007 90.07%

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 99.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.49% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.68% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.40% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.73% 86.33%
CHEMBL4208 P20618 Proteasome component C5 92.27% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.37% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.34% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.23% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 90.51% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.23% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.71% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.43% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.18% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.88% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.17% 86.92%
CHEMBL1951 P21397 Monoamine oxidase A 84.75% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.57% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.68% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.37% 93.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.97% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.83% 96.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.76% 95.64%
CHEMBL5957 P21589 5'-nucleotidase 80.71% 97.78%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.56% 97.53%

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 102074416
LOTUS LTS0035521
wikiData Q105298362