Erystagallin A

ID: ALA1088462

Chembl Id: CHEMBL1088462

PubChem CID: 10410005

Max Phase: Preclinical

Molecular Formula: C26H30O5

Molecular Weight: 422.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1CC=C(C)C)O[C@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@@]21O

Standard InChI:  InChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m0/s1

Standard InChI Key:  OOAXWUFECWLVEQ-IZZNHLLZSA-N

Alternative Forms

1. Parent:

   

   ALA1088462

   ERYSTAGALLIN A

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: 422.52

Molecular Weight (Monoisotopic): 422.2093

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 68.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.21

CX Basic pKa: ┄

CX LogP: 5.31

CX LogD: 5.30

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: 2.31

References

1. Nguyen PH, Le TV, Thuong PT, Dao TT, Ndinteh DT, Mbafor JT, Kang KW, Oh WK..  (2009)  Cytotoxic and PTP1B inhibitory activities from Erythrina abyssinica.,  19  (23): [PMID:19836230] [10.1016/j.bmcl.2009.09.108]

2. Nguyen PH, Nguyen TN, Kang KW, Ndinteh DT, Mbafor JT, Kim YR, Oh WK..  (2010)  Prenylated pterocarpans as bacterial neuraminidase inhibitors.,  18  (9): [PMID:20363636] [10.1016/j.bmc.2010.03.005]

3. Selvam C, Jordan BC, Prakash S, Mutisya D, Thilagavathi R..  (2017)  Pterocarpan scaffold: A natural lead molecule with diverse pharmacological properties.,  128  [PMID:28189086] [10.1016/j.ejmech.2017.01.023]

Source

Source(1):

• Scientific Literature