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Tenuifoliside 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 28852970-d6e2-43a7-a87f-baa784bde5ed
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O
InChI InChI=1S/C30H36O17/c1-41-17-9-14(10-18(42-2)22(17)35)3-8-21(34)45-27-24(37)19(11-31)46-30(27,13-32)47-29-26(39)25(38)23(36)20(44-29)12-43-28(40)15-4-6-16(33)7-5-15/h3-10,19-20,23-27,29,31-33,35-39H,11-13H2,1-2H3/b8-3+/t19-,20-,23-,24-,25+,26-,27+,29-,30+/m1/s1
InChI Key HBYKIOIUVMDUIK-GUJRDUPISA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O17
Molecular Weight 668.60 g/mol
Exact Mass 668.19524968 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.84
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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139726-36-6
(-)-Tenuifoliside B
UNII-F38VD25Q1W
F38VD25Q1W
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
alpha-D-Glucopyranoside, 3-O-((2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-fructofuranosyl, 6-(4-hydroxybenzoate)
alpha-D-Glucopyranoside, 3-O-((2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)-beta-D-fructofuranosyl, 6-(4-hydroxybenzoate)
alpha-D-Glucopyranoside, 3-O-(3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)-beta-D-fructofuranosyl, 6-(4-hydroxybenzoate), (E)-
HY-N4268
AKOS037515198
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Tenuifoliside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7932 79.32%
Caco-2 - 0.8912 89.12%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7226 72.26%
OATP2B1 inhibitior - 0.7236 72.36%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9557 95.57%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7210 72.10%
P-glycoprotein inhibitior + 0.6456 64.56%
P-glycoprotein substrate - 0.5080 50.80%
CYP3A4 substrate + 0.6698 66.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8593 85.93%
CYP3A4 inhibition - 0.7733 77.33%
CYP2C9 inhibition - 0.8269 82.69%
CYP2C19 inhibition - 0.7818 78.18%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.8862 88.62%
CYP2C8 inhibition + 0.8723 87.23%
CYP inhibitory promiscuity - 0.7325 73.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6680 66.80%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.8527 85.27%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3993 39.93%
Micronuclear - 0.5326 53.26%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8034 80.34%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9111 91.11%
Acute Oral Toxicity (c) III 0.6640 66.40%
Estrogen receptor binding + 0.8495 84.95%
Androgen receptor binding + 0.6400 64.00%
Thyroid receptor binding + 0.5474 54.74%
Glucocorticoid receptor binding + 0.6536 65.36%
Aromatase binding + 0.6167 61.67%
PPAR gamma + 0.6926 69.26%
Honey bee toxicity - 0.7239 72.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9363 93.63%

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 98.70% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.83% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.97% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.43% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 92.81% 94.73%
CHEMBL3194 P02766 Transthyretin 92.07% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.77% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.53% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.11% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.89% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.71% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.60% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.36% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.51% 92.50%
CHEMBL4208 P20618 Proteasome component C5 85.48% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.39% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.71% 96.90%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.07% 93.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.20% 92.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.65% 94.33%

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.
Polygala sibirica
Polygala tenuifolia

Cross-Links

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PubChem 10055215
NPASS NPC65116
LOTUS LTS0185153
wikiData Q27277574