(3R,4S,5S,6R)-2-hydroxy-6-((3,4,5-trihydroxybenzoyloxy)methyl)tetrahydro-2H-pyran-3,4,5-triyl tris(3,4,5-trihydroxybenzoate)

ID: ALA4469305

Chembl Id: CHEMBL4469305

PubChem CID: 155533549

Max Phase: Preclinical

Molecular Formula: C34H28O22

Molecular Weight: 788.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OC[C@H]1OC(O)[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/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2/t22-,27+,28+,29-,34?/m1/s1

Standard InChI Key:  RJINLRBSXMOGAQ-PBSHIBCFSA-N

Alternative Forms

1. Parent:

   

   ALA4469305

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Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 788.58

Molecular Weight (Monoisotopic): 788.1072

AlogP: 0.70

#Rotatable Bonds: 9

Polar Surface Area: 377.42

Molecular Species: NEUTRAL

HBA: 22

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.55

CX Basic pKa: ┄

CX LogP: 3.41

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: 0.75

References

1. G-Doyagüez E, Carrero P, Madrona A, Rodriguez-Salamanca P, Martínez-Gualda B, Camarasa MJ, Jimeno ML, Bennallack PR, Finnell JG, Tsang TM, Christensen KA, San-Félix A, Rogers MS..  (2019)  Galloyl Carbohydrates with Antiangiogenic Activity Mediated by Capillary Morphogenesis Gene 2 (CMG2) Protein Binding.,  62  (8): [PMID:30964669] [10.1021/acs.jmedchem.8b01988]

Source

Source(1):

• Scientific Literature