Infuscaside B

ID: ALA5271993

Max Phase: Preclinical

Molecular Formula: C26H40O8

Molecular Weight: 480.60

Names and Identifiers

Canonical SMILES:  C=C1[C@@H]2CCC3[C@@](CC(=O)[C@@H]4C(C)(C)CCC[C@@]34CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(C2)[C@@H]1O

Standard InChI:  InChI=1S/C26H40O8/c1-13-14-5-6-17-25(12-33-23-20(31)19(30)18(29)16(11-27)34-23)8-4-7-24(2,3)21(25)15(28)10-26(17,9-14)22(13)32/h14,16-23,27,29-32H,1,4-12H2,2-3H3/t14-,16-,17?,18-,19+,20-,21-,22-,23-,25-,26+/m1/s1

Standard InChI Key:  NMWVJUWKOGFMOM-JZAJSHOQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5271993

   ---

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: 480.60

Molecular Weight (Monoisotopic): 480.2723

AlogP: 0.92

#Rotatable Bonds: 4

Polar Surface Area: 136.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.21

CX Basic pKa: ┄

CX LogP: 0.57

CX LogD: 0.57

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: 2.85

References

1. Asakawa Y, Ludwiczuk A..  (2018)  Chemical Constituents of Bryophytes: Structures and Biological Activity.,  81  (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046]

Source

Source(1):

• Scientific Literature