ID: ALA3890894

Max Phase: Preclinical

Molecular Formula: C63H70O27

Molecular Weight: 1259.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C[C@@H](c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2c1c(O)c([C@H](CCc1ccc(O)cc1)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2[C@@H](CCc1ccc(O)cc1)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C63H70O27/c64-23-43-49(73)54(78)57(81)61(88-43)85-40-20-31(69)12-16-33(40)35(14-5-26-1-8-29(67)9-2-26)46-52(76)47(36(15-6-27-3-10-30(68)11-4-27)34-17-13-32(70)21-41(34)86-62-58(82)55(79)50(74)44(24-65)89-62)60-48(53(46)77)38(72)22-39(84-60)28-7-18-37(71)42(19-28)87-63-59(83)56(80)51(75)45(25-66)90-63/h1-4,7-13,16-21,35-36,39,43-45,49-51,54-59,61-71,73-83H,5-6,14-15,22-25H2/t35-,36+,39+,43-,44-,45-,49-,50-,51-,54+,55+,56+,57-,58-,59-,61-,62-,63-/m1/s1

Standard InChI Key:  CZQBTBNIQIVDFM-FZGRVUFLSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 1259.23

Molecular Weight (Monoisotopic): 1258.4104

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. Campana PR, Coleman CM, Sousa LP, Teixeira MM, Ferreira D, Braga FC..  (2016)  Mansoins C-F, Oligomeric Flavonoid Glucosides Isolated from Mansoa hirsuta Fruits with Potential Anti-inflammatory Activity.,  79  (9): [PMID:27548746] [10.1021/acs.jnatprod.6b00390]

Source

Source(1):

• Scientific Literature