Hyafurone A1

ID: ALA3289433

Chembl Id: CHEMBL3289433

PubChem CID: 90681737

Max Phase: Preclinical

Molecular Formula: C32H44O6

Molecular Weight: 524.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(CC(O)CC(O)/C=C\C=C\C(C)=C\C=C\C(C)C(O)C(C)CCc2ccccc2)OC(C)(O)C1=O

Standard InChI:  InChI=1S/C32H44O6/c1-22(13-11-14-23(2)30(35)24(3)18-19-26-15-7-6-8-16-26)12-9-10-17-27(33)20-28(34)21-29-25(4)31(36)32(5,37)38-29/h6-17,23-24,27-28,30,33-35,37H,18-21H2,1-5H3/b12-9+,14-11+,17-10-,22-13+

Standard InChI Key:  NMMBWYBMSULADK-DTRVTNFDSA-N

Alternative Forms

1. Parent:

   

   ALA3289433

   Hyafurone A1

Molecule Features

Natural Product: No

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: 524.70

Molecular Weight (Monoisotopic): 524.3138

AlogP: 4.95

#Rotatable Bonds: 14

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.47

CX Basic pKa: ┄

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: 2.09

References

1. Okanya PW, Mohr KI, Gerth K, Kessler W, Jansen R, Stadler M, Müller R..  (2014)  Hyafurones, hyapyrrolines, and hyapyrones: polyketides from Hyalangium minutum.,  77  (6): [PMID:24848583] [10.1021/np500145f]

Source

Source(1):

• Scientific Literature