Isobrasiliensic acid

ID: ALA5290146

Max Phase: Preclinical

Molecular Formula: C32H46O6

Molecular Weight: 526.71

Names and Identifiers

Canonical SMILES:  C=C(C)C(CC=C(C)C)CC1(CC=C(C)C)C(=O)C(C(CCC)CC(=O)O)=C2O[C@H](C)[C@@H](C)C(=O)C2=C1O

Standard InChI:  InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29-27(28(35)21(8)22(9)38-29)31(37)32(30(26)36,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h12,14,21-24,37H,6,10-11,13,15-17H2,1-5,7-9H3,(H,33,34)/t21-,22-,23?,24?,32?/m1/s1

Standard InChI Key:  JOTAXNOOGLJFBN-LUSGHDGPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290146

   ---

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: 526.71

Molecular Weight (Monoisotopic): 526.3294

AlogP: 7.43

#Rotatable Bonds: 12

Polar Surface Area: 100.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.26

CX Basic pKa: ┄

CX LogP: 6.79

CX LogD: 3.79

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: 2.63

References

1. Ghobadi E, Ghanbarimasir Z, Emami S..  (2021)  A review on the structures and biological activities of anti-Helicobacter pylori agents.,  223  [PMID:34218084] [10.1016/j.ejmech.2021.113669]

Source

Source(1):

• Scientific Literature