Infuscaside A

ID: ALA5283246

Max Phase: Preclinical

Molecular Formula: C28H42O9

Molecular Weight: 522.64

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]3OC(C)=O)(C2)[C@@H]1O

Standard InChI:  InChI=1S/C28H42O9/c1-14-16-6-7-19-27(13-35-25-22(36-15(2)30)21(33)20(32)18(12-29)37-25)9-5-8-26(3,4)23(27)17(31)11-28(19,10-16)24(14)34/h16,18-25,29,32-34H,1,5-13H2,2-4H3/t16-,18-,19?,20-,21+,22-,23-,24-,25-,27-,28+/m1/s1

Standard InChI Key:  RKYXYZPNMDCHNU-IEPKRFQTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283246

   ---

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: 522.64

Molecular Weight (Monoisotopic): 522.2829

AlogP: 1.49

#Rotatable Bonds: 5

Polar Surface Area: 142.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.68

CX Basic pKa: ┄

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: 2.92

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