ID: ALA2288176

Max Phase: Preclinical

Molecular Formula: C31H48O8

Molecular Weight: 548.72

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H48O8/c1-9-16(2)24(34)18(4)19-14-20(33)23-25(35)26-29(7)12-10-21(28(5,6)36)38-22(29)11-13-30(26,8)39-27(23)31(19,37)15-17(3)32/h14,16,18,21-22,24-26,34-37H,9-13,15H2,1-8H3/t16-,18-,21+,22+,24+,25+,26+,29-,30+,31-/m0/s1

Standard InChI Key:  OXHDJMBSISIFAC-HECYZJHRSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 548.72

Molecular Weight (Monoisotopic): 548.3349

AlogP: 3.39

#Rotatable Bonds: 7

Polar Surface Area: 133.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.66

CX Basic pKa:

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: 2.06

References

1. LIM C, MIYAGAWA H, AKAMATSU M, NAKAGAWA Y, UENO T.  (1998)  Structures and Biological Activities of Phytotoxins Produced by the Plant Pathogenic Fungus Bipolaris cynodontis cynA,  23  (3): [10.1584/jpestics.23.281]

Source

Source(1):

• Scientific Literature