ID: ALA295124

Max Phase: Phase

Molecular Formula: C20H18NO4+

Molecular Weight: 336.37

Molecule Type: Small molecule

Representations

Synonyms (8): Berbericine | Berberin | Berberine | Berberone | Majarine | Thalsine | Umbellatin | Umbellatine
Synonyms from Alternative Forms(8):

Canonical SMILES:  COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2

Standard InChI:  InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

Standard InChI Key:  YBHILYKTIRIUTE-UHFFFAOYSA-N

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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 336.37

Molecular Weight (Monoisotopic): 336.1230

AlogP: 3.10

#Rotatable Bonds: 2

Polar Surface Area: 40.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.28

CX LogD: -1.28

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: 1.30

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Source

Source(5):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6