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(1R,2R,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone

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 eace59b8-dea0-4af1-a0eb-7e4158c10bba
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name (1R,2R,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H36O27/c50-17-2-1-11(3-19(17)52)40-25(58)4-12-18(51)9-20(53)31(41(12)73-40)43-45-44(75-48(69)15-7-23(56)34(61)38(65)29(15)30-16(49(70)76-45)8-24(57)35(62)39(30)66)42-26(72-43)10-71-46(67)13-5-21(54)32(59)36(63)27(13)28-14(47(68)74-42)6-22(55)33(60)37(28)64/h1-3,5-9,25-26,40,42-45,50-66H,4,10H2/t25-,26+,40+,42+,43-,44-,45-/m0/s1
InChI Key SVPYZRHMFOMZNT-AUXOHTKBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H36O27
Molecular Weight 1056.80 g/mol
Exact Mass 1056.14439587 g/mol
Topological Polar Surface Area (TPSA) 468.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 27
H-Bond Donor 17
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7661 76.61%
Caco-2 - 0.8891 88.91%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5499 54.99%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior + 0.8522 85.22%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8913 89.13%
P-glycoprotein inhibitior + 0.7212 72.12%
P-glycoprotein substrate - 0.5799 57.99%
CYP3A4 substrate + 0.6528 65.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7460 74.60%
CYP3A4 inhibition - 0.9305 93.05%
CYP2C9 inhibition - 0.9568 95.68%
CYP2C19 inhibition - 0.9627 96.27%
CYP2D6 inhibition - 0.9648 96.48%
CYP1A2 inhibition - 0.9558 95.58%
CYP2C8 inhibition + 0.6288 62.88%
CYP inhibitory promiscuity - 0.9805 98.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7235 72.35%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.8937 89.37%
Skin irritation - 0.7510 75.10%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis + 0.6546 65.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7627 76.27%
Micronuclear + 0.8033 80.33%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8736 87.36%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7532 75.32%
Acute Oral Toxicity (c) IV 0.3839 38.39%
Estrogen receptor binding + 0.8057 80.57%
Androgen receptor binding + 0.7688 76.88%
Thyroid receptor binding + 0.5436 54.36%
Glucocorticoid receptor binding - 0.5280 52.80%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7278 72.78%
Honey bee toxicity - 0.7399 73.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8690 86.90%

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 99.75% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.69% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.23% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.45% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.54% 99.15%
CHEMBL2581 P07339 Cathepsin D 90.37% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.94% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.68% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 87.60% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.21% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.44% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.40% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.29% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.52% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.32% 90.71%
CHEMBL3194 P02766 Transthyretin 82.31% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.08% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.07% 94.00%

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 salicina

Cross-Links

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PubChem 21676386
LOTUS LTS0174578
wikiData Q105262347