Podoverine A

ID: ALA3334619

Chembl Id: CHEMBL3334619

Cas Number: 107882-43-9

PubChem CID: 13911680

Max Phase: Preclinical

Molecular Formula: C21H20O7

Molecular Weight: 384.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(-c2ccc(O)c(O)c2CC=C(C)C)oc2cc(O)cc(O)c2c1=O

Standard InChI:  InChI=1S/C21H20O7/c1-10(2)4-5-12-13(6-7-14(23)18(12)25)20-21(27-3)19(26)17-15(24)8-11(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3

Standard InChI Key:  MGFXFQXRHGAKQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3334619

   Podoverine 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: 384.38

Molecular Weight (Monoisotopic): 384.1209

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 120.36

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.38

CX Basic pKa: ┄

CX LogP: 4.00

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: 2.05

References

1. Tran TT, Gerding-Reimers C, Schölermann B, Stanitzki B, Henkel T, Waldmann H, Ziegler S..  (2014)  Podoverine A--a novel microtubule destabilizing natural product from the Podophyllum species.,  22  (18): [PMID:24530033] [10.1016/j.bmc.2014.01.039]

Source

Source(1):

• Scientific Literature