ID: ALA2269941

Max Phase: Preclinical

Molecular Formula: C25H34O14

Molecular Weight: 558.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@]4(O)OC[C@]35[C@H]([C@@H](O)[C@H]4O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O[C@@H]5C[C@@H]12

Standard InChI:  InChI=1S/C25H34O14/c1-7-3-9(27)18(32)23(2)8(7)4-11-24-6-36-25(35,22(23)24)19(33)14(29)12(24)17(20(34)38-11)39-21-16(31)15(30)13(28)10(5-26)37-21/h3,8,10-19,21-22,26,28-33,35H,4-6H2,1-2H3/t8-,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,21-,22+,23+,24-,25+/m0/s1

Standard InChI Key:  YHCPVQZQSZLHJN-XBIFBQSZSA-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: 558.53

Molecular Weight (Monoisotopic): 558.1949

AlogP: -4.31

#Rotatable Bonds: 3

Polar Surface Area: 232.90

Molecular Species: NEUTRAL

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.79

CX Basic pKa:

CX LogP: -3.95

CX LogD: -3.95

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: 3.66

References

1. Gutierrez C, Gonzalez-Coloma A, Hoffmann JJ.  (1999)  Antifeedant properties of natural products from Parthenium argentatum, P. argentatumP. tomentosum (Asteraceae) and Castela emoryi (Simaroubeaceae) against Reticulitermes flavipes,  10  (1): [10.1016/S0926-6690(99)00003-5]

Source

Source(1):

• Scientific Literature