ID: ALA4069967

Max Phase: Preclinical

Molecular Formula: C43H56O9

Molecular Weight: 716.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1C/C=C(\C)[C@@H]1CCc2c(C)c(CC3=C(O)C(C)(C)C(O)=C(C(C)=O)C3=O)c(O)c(C(=O)CCC)c2O1

Standard InChI:  InChI=1S/C43H56O9/c1-10-12-30(45)34-35(46)27(21-28-36(47)33(25(5)44)39(49)41(6,7)38(28)48)24(4)26-15-17-31(52-37(26)34)23(3)13-16-29-22(2)14-18-32-42(29,8)19-11-20-43(32,9)40(50)51/h13,29,31-32,46,48-49H,2,10-12,14-21H2,1,3-9H3,(H,50,51)/b23-13+/t29-,31+,32+,42+,43+/m1/s1

Standard InChI Key:  WDMZCDXICHDMJU-CLWBWRGOSA-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: 716.91

Molecular Weight (Monoisotopic): 716.3924

AlogP: 8.94

#Rotatable Bonds: 10

Polar Surface Area: 158.43

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.25

CX Basic pKa:

CX LogP: 8.99

CX LogD: 1.21

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: 2.34

References

1. Romero-Benavides JC, Ruano AL, Silva-Rivas R, Castillo-Veintimilla P, Vivanco-Jaramillo S, Bailon-Moscoso N..  (2017)  Medicinal plants used as anthelmintics: Ethnomedical, pharmacological, and phytochemical studies.,  129  [PMID:28231520] [10.1016/j.ejmech.2017.02.005]

Source

Source(1):

• Scientific Literature