ID: ALA1782586

Max Phase: Preclinical

Molecular Formula: C32H40O9

Molecular Weight: 568.66

Molecule Type: Small molecule

Representations

Synonyms (1): Chisomicine B
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C=C(\C)C(=O)O[C@@H]1C2[C@H]3O[C@]34[C@@H]3CC(=O)O[C@@H](c5ccoc5)[C@]3(C)CC[C@@H]4[C@@]3(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@@]23O

Standard InChI:  InChI=1S/C32H40O9/c1-7-16(2)27(35)40-25-23-26-32(41-26)18(30(5)19(12-21(33)37-6)29(25,4)15-31(23,30)36)8-10-28(3)20(32)13-22(34)39-24(28)17-9-11-38-14-17/h7,9,11,14,18-20,23-26,36H,8,10,12-13,15H2,1-6H3/b16-7+/t18-,19+,20-,23?,24+,25-,26-,28-,29-,30+,31-,32-/m1/s1

Standard InChI Key:  NVUJWJSHWTUKSE-JBAFMARGSA-N

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

Properties

Molecular Weight: 568.66

Molecular Weight (Monoisotopic): 568.2672

AlogP: 4.29

#Rotatable Bonds: 5

Polar Surface Area: 124.80

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.98

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: 3.19

References

1. Najmuldeen IA, Hadi AH, Awang K, Mohamad K, Ketuly KA, Mukhtar MR, Chong SL, Chan G, Nafiah MA, Weng NS, Shirota O, Hosoya T, Nugroho AE, Morita H..  (2011)  Chisomicines A-C, limonoids from Chisocheton ceramicus.,  74  (5): [PMID:21428417] [10.1021/np200013g]

Source

Source(1):

• Scientific Literature