Ginkgotoxin

ID: ALA1076875

Cas Number: 1464-33-1

PubChem CID: 76581

Product Number: O650867, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H13NO3

Molecular Weight: 183.21

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ginkgotoxin | Ginkgotoxin|1464-33-1|5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol|4-Methoxypyridoxine|4'-O-methylpyridoxine|3-Pyridinemethanol, 5-hydroxy-4-(methoxymethyl)-6-methyl-|4-Methoxymethylpyridoxine|alpha(sup 4)-O-Methylpyridoxol|3-HYDROXY-5-HYDROXYMETHYL-4-METHOXYMETHYL-2-METHYLPYRIDINE|5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinemethanol|4'-Methoxypyridoxine|4-O-methoxypyridoxine|BSN7F3YJ95|5-(hydroxymethyl)-4-(methoxymethyl)-2-methyl-pyridin-3-ol|BRN 0150788|GT0|4en4|alShow More⌵

Canonical SMILES:  COCc1c(CO)cnc(C)c1O

Standard InChI:  InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3

Standard InChI Key:  SVINQHQHARVZFF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.6458    0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   -0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -0.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    1.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073    0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  7  1  0
  3  4  2  0
  1  8  1  0
  6  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
  5 12  1  0
  6  1  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1076875

   4'-O-Methylpyridoxine

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: 183.21

Molecular Weight (Monoisotopic): 183.0895

AlogP: 0.73

#Rotatable Bonds: 3

Polar Surface Area: 62.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.59

CX Basic pKa: 5.58

CX LogP: -0.31

CX LogD: -0.34

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.72

Np Likeness Score: 0.46

References

1. Leistner E, Drewke C..  (2010)  Ginkgo biloba and ginkgotoxin.,  73  (1): [PMID:20041670] [10.1021/np9005019]

Source

Source(1):

• Scientific Literature