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(1S,2S,24S,25R,29R)-29-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

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 25cee35d-523f-4aab-8ca4-833254b29b7b
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name (1S,2S,24S,25R,29R)-29-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H32O23/c43-7-17-28(51)39-38-24(19-14(47)6-12(45)9-4-16(49)36(63-37(9)19)8-1-2-11(44)13(46)3-8)23-26(41(60)64-38)22(32(55)35(58)33(23)56)21-25(42(61)65-39)20(30(53)34(57)31(21)54)18-10(40(59)62-17)5-15(48)27(50)29(18)52/h1-3,5-6,16-17,24,28,36,38-39,43-58H,4,7H2/t16-,17-,24-,28+,36+,38-,39-/m0/s1
InChI Key WSJGKKNJHDGXDS-VHFGVXIOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H32O23
Molecular Weight 904.70 g/mol
Exact Mass 904.13343726 g/mol
Topological Polar Surface Area (TPSA) 412.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.33
H-Bond Acceptor 23
H-Bond Donor 16
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,24S,25R,29R)-29-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6752 67.52%
Caco-2 - 0.9005 90.05%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4624 46.24%
OATP2B1 inhibitior - 0.7095 70.95%
OATP1B1 inhibitior + 0.8299 82.99%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7032 70.32%
P-glycoprotein inhibitior + 0.6681 66.81%
P-glycoprotein substrate + 0.5117 51.17%
CYP3A4 substrate + 0.6767 67.67%
CYP2C9 substrate - 0.5931 59.31%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.9280 92.80%
CYP2C9 inhibition - 0.9708 97.08%
CYP2C19 inhibition - 0.9721 97.21%
CYP2D6 inhibition - 0.9704 97.04%
CYP1A2 inhibition - 0.9632 96.32%
CYP2C8 inhibition + 0.6900 69.00%
CYP inhibitory promiscuity - 0.9707 97.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7539 75.39%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.8916 89.16%
Skin irritation - 0.7913 79.13%
Skin corrosion - 0.9566 95.66%
Ames mutagenesis + 0.6346 63.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8236 82.36%
Micronuclear + 0.6933 69.33%
Hepatotoxicity - 0.7342 73.42%
skin sensitisation - 0.8805 88.05%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6412 64.12%
Acute Oral Toxicity (c) IV 0.3708 37.08%
Estrogen receptor binding + 0.7860 78.60%
Androgen receptor binding + 0.7623 76.23%
Thyroid receptor binding + 0.5179 51.79%
Glucocorticoid receptor binding - 0.5286 52.86%
Aromatase binding - 0.5278 52.78%
PPAR gamma + 0.6970 69.70%
Honey bee toxicity - 0.6931 69.31%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7852 78.52%

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 99.80% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.56% 91.49%
CHEMBL4040 P28482 MAP kinase ERK2 97.50% 83.82%
CHEMBL2581 P07339 Cathepsin D 94.97% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.38% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.30% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.59% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.93% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.26% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.53% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.95% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.95% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.50% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.41% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.55% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.28% 85.14%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.82% 96.37%
CHEMBL2535 P11166 Glucose transporter 81.52% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.50% 100.00%
CHEMBL3820 P35557 Hexokinase type IV 80.82% 91.96%

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.
Quercus mongolica

Cross-Links

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PubChem 163191444
LOTUS LTS0075188
wikiData Q105311895