ID: ALA450739

Max Phase: Preclinical

Molecular Formula: C38H58O10

Molecular Weight: 674.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCCCCCC)cc(O)c(O)c1O

Standard InChI:  InChI=1S/C38H58O10/c1-3-5-7-9-11-13-15-17-19-21-23-47-37(45)27-25-29(39)33(41)35(43)31(27)32-28(26-30(40)34(42)36(32)44)38(46)48-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,39-44H,3-24H2,1-2H3

Standard InChI Key:  IGYUQZSULKUDLI-UHFFFAOYSA-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: 674.87

Molecular Weight (Monoisotopic): 674.4030

AlogP: 9.74

#Rotatable Bonds: 25

Polar Surface Area: 173.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.44

CX Basic pKa:

CX LogP: 11.57

CX LogD: 11.25

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.03

Np Likeness Score: 0.39

References

1. Abe I, Kashiwagi Y, Noguchi H, Tanaka T, Ikeshiro Y, Kashiwada Y..  (2001)  Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase.,  64  (8): [PMID:11520216] [10.1021/np010100y]

Source

Source(1):

• Scientific Literature