ID: ALA4587705

Max Phase: Preclinical

Molecular Formula: C49H42O26

Molecular Weight: 1046.85

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@H]3O)[C@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]3[C@H]2O)cc1

Standard InChI:  InChI=1S/C49H42O26/c1-3-4-15-5-7-16(8-6-15)70-49-39(63)43-41(73-45(65)18-10-22(51)31(55)35(59)27(18)29-20(47(67)75-43)12-24(53)33(57)37(29)61)25(71-49)13-68-48-38(62)42-40(14(2)69-48)72-44(64)17-9-21(50)30(54)34(58)26(17)28-19(46(66)74-42)11-23(52)32(56)36(28)60/h3,5-12,14,25,38-43,48-63H,1,4,13H2,2H3/t14-,25+,38+,39+,40-,41+,42-,43+,48+,49+/m0/s1

Standard InChI Key:  QWYQKKLTEIOVNS-WECYVERMSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 1046.85

Molecular Weight (Monoisotopic): 1046.1964

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Zhao M, Yuan X, Pei YH, Ye HY, Peng AH, Tang MH, Guo DL, Deng Y, Chen LJ..  (2019)  Anti-inflammatory Ellagitannins from Cleidion brevipetiolatum for the Treatment of Rheumatoid Arthritis.,  82  (9): [PMID:31419126] [10.1021/acs.jnatprod.8b00984]

Source

Source(1):

• Scientific Literature