ID: ALA2288177

Max Phase: Preclinical

Molecular Formula: C32H50O9

Molecular Weight: 578.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H](O)[C@@H](C)C1=C(CC(C)=O)C(=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)OC

Standard InChI:  InChI=1S/C32H50O9/c1-10-16(2)24(34)18(4)23-19(15-17(3)33)25(35)22-26(36)27-30(7)13-11-20(29(5,6)37)40-21(30)12-14-31(27,8)41-28(22)32(23,38)39-9/h16,18,20-21,24,26-27,34,36-38H,10-15H2,1-9H3/t16-,18-,20+,21+,24+,26+,27+,30-,31+,32+/m0/s1

Standard InChI Key:  NZJKQPGUCNBBAC-UYPVARLYSA-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: 578.74

Molecular Weight (Monoisotopic): 578.3455

AlogP: 3.36

#Rotatable Bonds: 8

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: 10.17

CX Basic pKa:

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: 2.02

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