ID: ALA4097168

Max Phase: Preclinical

Molecular Formula: C42H54O10

Molecular Weight: 718.88

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(O)c(C(=O)CCC)c(O)c(CC3=C(O)C(C)(C)C(O)=C(C(C)=O)C3=O)c2O1

Standard InChI:  InChI=1S/C42H54O10/c1-9-11-28(44)32-33(45)24-14-16-29(22(3)12-15-27-21(2)13-17-30-41(27,7)18-10-19-42(30,8)39(50)51)52-36(24)25(34(32)46)20-26-35(47)31(23(4)43)38(49)40(5,6)37(26)48/h12,27,29-30,45-46,48-49H,2,9-11,13-20H2,1,3-8H3,(H,50,51)/b22-12+/t27-,29-,30+,41+,42+/m1/s1

Standard InChI Key:  OFWNADRFWFVJIZ-CSTVGYCZSA-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: 718.88

Molecular Weight (Monoisotopic): 718.3717

AlogP: 8.34

#Rotatable Bonds: 10

Polar Surface Area: 178.66

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.09

CX Basic pKa:

CX LogP: 8.83

CX LogD: 0.92

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: 2.41

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