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2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-28-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 282c13aa-9577-415c-93c9-124c3d54d667
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-28-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)OC8=C(C(=C(C=C8C(=O)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)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)/t17-,33-,34+,35-,41+/m1/s1
InChI Key KBZKILXBWBDWAU-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)-7,8,9,12,13,14,20,29,30,33,34,35-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-28-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 - 0.8783 87.83%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.8229 82.29%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8510 85.10%
P-glycoprotein inhibitior + 0.7238 72.38%
P-glycoprotein substrate - 0.7529 75.29%
CYP3A4 substrate + 0.5620 56.20%
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 + 0.6074 60.74%
CYP inhibitory promiscuity - 0.8960 89.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6794 67.94%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8855 88.55%
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 + 0.6854 68.54%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.5965 59.65%
Acute Oral Toxicity (c) III 0.4838 48.38%
Estrogen receptor binding + 0.7415 74.15%
Androgen receptor binding + 0.7032 70.32%
Thyroid receptor binding - 0.4908 49.08%
Glucocorticoid receptor binding - 0.4793 47.93%
Aromatase binding + 0.5738 57.38%
PPAR gamma + 0.6971 69.71%
Honey bee toxicity - 0.8221 82.21%
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 97.55% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 95.70% 89.63%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.98% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.76% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.48% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 91.70% 91.49%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.43% 94.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.95% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.28% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.03% 99.17%
CHEMBL3194 P02766 Transthyretin 88.20% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.03% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.24% 95.50%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.67% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.61% 96.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.56% 83.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.65% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.69% 89.00%

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.
Alnus hirsuta
Alnus japonica
Juglans regia
Lonicera caerulea
Platycarya strobilacea
Pleroma semidecandrum
Stachyurus praecox

Cross-Links

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PubChem 10033841
NPASS NPC61697
LOTUS LTS0201512
wikiData Q105138630