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2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-dodecaen-29-yl]oxy]-3,4,5-trihydroxybenzoic acid

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 a440ad43-a306-4e53-b7dc-daf3a5970461
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-dodecaen-29-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O
InChI InChI=1S/C41H28O27/c42-12-1-8-18(26(51)22(12)47)19-9(2-13(43)23(48)27(19)52)40(61)68-35-34(67-39(8)60)33-17(64-41(35)62)6-63-37(58)7-4-16(46)32(65-31-11(36(56)57)5-15(45)25(50)30(31)55)29(54)21(7)20-10(38(59)66-33)3-14(44)24(49)28(20)53/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)/t17-,33-,34+,35-,41+/m1/s1
InChI Key YIAIIQIQNCQMBZ-OTRJOQGQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O27
Molecular Weight 952.60 g/mol
Exact Mass 952.08179561 g/mol
Topological Polar Surface Area (TPSA) 464.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 26
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 2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-dodecaen-29-yl]oxy]-3,4,5-trihydroxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5957 59.57%
Caco-2 - 0.8800 88.00%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 0.5686 56.86%
OATP1B1 inhibitior + 0.7983 79.83%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7656 76.56%
P-glycoprotein inhibitior + 0.7232 72.32%
P-glycoprotein substrate - 0.8004 80.04%
CYP3A4 substrate + 0.5506 55.06%
CYP2C9 substrate - 0.8017 80.17%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.8634 86.34%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.8422 84.22%
CYP2C8 inhibition + 0.5912 59.12%
CYP inhibitory promiscuity - 0.8960 89.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6794 67.94%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8850 88.50%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6814 68.14%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.4838 48.38%
Estrogen receptor binding + 0.7334 73.34%
Androgen receptor binding + 0.6795 67.95%
Thyroid receptor binding - 0.5053 50.53%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5623 56.23%
PPAR gamma + 0.6985 69.85%
Honey bee toxicity - 0.8430 84.30%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.8948 89.48%

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 98.24% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 97.13% 89.63%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.59% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.62% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 90.03% 91.49%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.90% 94.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.75% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.96% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.89% 99.17%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.60% 96.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.26% 96.00%
CHEMBL3194 P02766 Transthyretin 86.26% 90.71%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.92% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.64% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.46% 96.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.25% 91.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.15% 97.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.54% 95.50%
CHEMBL2581 P07339 Cathepsin D 83.48% 98.95%

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.
Alnus sieboldiana
Platycarya strobilacea

Cross-Links

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PubChem 14427345
LOTUS LTS0129364
wikiData Q105348704