Hyapyrone B

ID: ALA3289439

Chembl Id: CHEMBL3289439

PubChem CID: 90681743

Max Phase: Preclinical

Molecular Formula: C33H44O4

Molecular Weight: 504.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(/C=C/CCCC/C=C/c1oc(=O)c(C)c(O)c1C)=C\C=C\C(C)C(O)C(C)CCc1ccccc1

Standard InChI:  InChI=1S/C33H44O4/c1-24(17-15-18-25(2)31(34)26(3)22-23-29-19-12-10-13-20-29)16-11-8-6-7-9-14-21-30-27(4)32(35)28(5)33(36)37-30/h10-21,25-26,31,34-35H,6-9,22-23H2,1-5H3/b16-11+,18-15+,21-14+,24-17+

Standard InChI Key:  GPQHHXQFVXQFFW-QCSLTFAHSA-N

Alternative Forms

1. Parent:

   

   ALA3289439

   4-hydroxy-6-[(1E,7E,9E,11E)-14-hydroxy-9,13,15-trimethyl-17-phenylheptadeca-1,7,9,11-tetraenyl]-3,5-dimethylpyran-2-one

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: 504.71

Molecular Weight (Monoisotopic): 504.3240

AlogP: 7.86

#Rotatable Bonds: 14

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.64

CX Basic pKa: ┄

CX LogP: 8.25

CX LogD: 8.06

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: 1.81

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