Maackin

ID: ALA1818256

Chembl Id: CHEMBL1818256

PubChem CID: 56666152

Max Phase: Preclinical

Molecular Formula: C28H22O8

Molecular Weight: 486.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Maackin | Maackin|CHEMBL1818256

Canonical SMILES:  Oc1cc(O)cc(/C=C/c2ccc3c(c2)O[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c1

Standard InChI:  InChI=1S/C28H22O8/c29-19-7-16(8-20(30)13-19)2-1-15-3-6-25-26(9-15)36-28(18-10-21(31)14-22(32)11-18)27(35-25)17-4-5-23(33)24(34)12-17/h1-14,27-34H/b2-1+/t27-,28-/m1/s1

Standard InChI Key:  NKUZVJOKTLLGKC-DPBCGFEQSA-N

Alternative Forms

1. Parent:

   

   ALA1818256

   MAACKIN

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

Calculated Properties

Molecular Weight: 486.48

Molecular Weight (Monoisotopic): 486.1315

AlogP: 5.34

#Rotatable Bonds: 4

Polar Surface Area: 139.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.44

CX Basic pKa: ┄

CX LogP: 5.57

CX LogD: 5.53

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: 0.99

References

1. Wan X, Wang XB, Yang MH, Wang JS, Kong LY..  (2011)  Dimerization of piceatannol by Momordica charantia peroxidase and α-glucosidase inhibitory activity of the biotransformation products.,  19  (17): [PMID:21839642] [10.1016/j.bmc.2011.07.032]

2. Park S, Kim YN, Kwak HJ, Jeong EJ, Kim SH..  (2018)  Estrogenic activity of constituents from the rhizomes of Rheum undulatum Linné.,  28  (4): [PMID:29402747] [10.1016/j.bmcl.2018.01.063]

Source

Source(1):

• Scientific Literature