2,3,4,5-tetra(3,4,5-trihydroxyphenylcarbonyloxy)-6-(3,4,5-trihydroxyphenylcarbonyloxymethyl)tetrahydro-2H-pyran

ID: ALA382408

Chembl Id: CHEMBL382408

Cas Number: 14937-32-7

PubChem CID: 65238

Product Number: P421756

Max Phase: Preclinical

Molecular Formula: C41H32O26

Molecular Weight: 940.68

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Pentagalloyl Glucose | Pentagalloylglucose | Pentagalloylglucose|14937-32-7|1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose|Pentagalloyl glucose|1,2,3,4,6-Penta-O-galloyl-beta-D-glucose|1,2,3,4,6-Pentagalloylglucose|beta-Penta-O-galloyl-glucose|1,2,3,4,6-Pgg|GALLOTANNIN 15|1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose|beta-D-pentagalloylglucose|1,2,3,4,6-Pentagalloyl glucose|Pentagalloyl-beta-D-glucose|UNII-3UI3K8W93I|1,2,3,4,6-Penta-O-galloylglucose|beta-D-Glucopyranose pentakis(3,4,5-trihydroxybeShow More⌵

Canonical SMILES:  O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1

Standard InChI Key:  QJYNZEYHSMRWBK-NIKIMHBISA-N

Alternative Forms

1. Parent:

   

   ALA382408

   PENTAGALLOYL GLUCOSE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 940.68

Molecular Weight (Monoisotopic): 940.1182

AlogP: 1.69

#Rotatable Bonds: 11

Polar Surface Area: 444.18

Molecular Species: NEUTRAL

HBA: 26

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.45

CX Basic pKa: ┄

CX LogP: 4.99

CX LogD: 4.63

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.05

Np Likeness Score: 0.62

References

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Source

Source(2):

• Scientific Literature
• PubChem BioAssays