Hyafurone B

ID: ALA3289435

Chembl Id: CHEMBL3289435

PubChem CID: 90681739

Max Phase: Preclinical

Molecular Formula: C32H42O5

Molecular Weight: 506.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(/C=C/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/C32H42O5/c1-23(14-11-15-24(2)30(34)25(3)21-22-27-16-7-6-8-17-27)13-9-10-18-28(33)19-12-20-29-26(4)31(35)32(5,36)37-29/h6-18,20,24-25,28,30,33-34,36H,19,21-22H2,1-5H3/b13-9+,15-11+,18-10-,20-12+,23-14+

Standard InChI Key:  FILRKGABSWNNBZ-XIQAFSPCSA-N

Alternative Forms

1. Parent:

   

   ALA3289435

   Hyafurone B

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: 506.68

Molecular Weight (Monoisotopic): 506.3032

AlogP: 5.76

#Rotatable Bonds: 13

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.46

CX Basic pKa: ┄

CX LogP: 6.21

CX LogD: 6.21

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: 2.29

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