Erythribyssin M

ID: ALA1099090

Chembl Id: CHEMBL1099090

PubChem CID: 46887823

Max Phase: Preclinical

Molecular Formula: C20H20O5

Molecular Weight: 340.38

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Erythribyssin M | Erythribyssin M|CHEMBL1099090|BDBM50317429

Canonical SMILES:  CC1(C)Oc2ccc3c(c2CC1O)O[C@@H]1c2ccc(O)cc2OC[C@H]31

Standard InChI:  InChI=1S/C20H20O5/c1-20(2)17(22)8-13-15(25-20)6-5-11-14-9-23-16-7-10(21)3-4-12(16)19(14)24-18(11)13/h3-7,14,17,19,21-22H,8-9H2,1-2H3/t14-,17?,19-/m1/s1

Standard InChI Key:  ZCLUCQDBFSBCJB-LJMFKLJISA-N

Alternative Forms

1. Parent:

   

   ALA1099090

   ERYTHRIBYSSIN M

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: 340.38

Molecular Weight (Monoisotopic): 340.1311

AlogP: 3.08

#Rotatable Bonds: ┄

Polar Surface Area: 68.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.42

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: 2.85

References

1. 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]

Source

Source(1):

• Scientific Literature