Homochelidonin

ID: ALA5273689

Chembl Id: CHEMBL5273689

Max Phase: Preclinical

Molecular Formula: C21H23NO5

Molecular Weight: 369.42

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1OC)CN(C)[C@@H]1c3cc4c(cc3C[C@H](O)[C@H]21)OCO4

Standard InChI:  InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1

Standard InChI Key:  MADYLZJCRKUBIK-RYGJVYDSSA-N

Alternative Forms

1. Parent:

   

   ALA5273689

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 369.42

Molecular Weight (Monoisotopic): 369.1576

AlogP: 2.62

#Rotatable Bonds: 2

Polar Surface Area: 60.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.61

CX LogP: 2.12

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.88

Np Likeness Score: 1.44

References

1. Singh S, Pathak N, Fatima E, Negi AS..  (2021)  Plant isoquinoline alkaloids: Advances in the chemistry and biology of berberine.,  226  [PMID:34536668] [10.1016/j.ejmech.2021.113839]

Source

Source(1):

• Scientific Literature