Lantacin

ID: ALA4062460

Chembl Id: CHEMBL4062460

PubChem CID: 137637080

Max Phase: Preclinical

Molecular Formula: C35H54O6

Molecular Weight: 570.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CC(=O)O[C@@H]1C[C@@H](C)C(C)(O)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C(=O)O

Standard InChI:  InChI=1S/C35H54O6/c1-20(2)18-27(37)41-26-19-21(3)34(9,40)28-22-10-11-24-31(6)14-13-25(36)30(4,5)23(31)12-15-33(24,8)32(22,7)16-17-35(26,28)29(38)39/h10,18,21,23-26,28,36,40H,11-17,19H2,1-9H3,(H,38,39)/t21-,23+,24-,25+,26-,28-,31+,32-,33-,34?,35-/m1/s1

Standard InChI Key:  UYTROYDWMLQYMQ-LXYVUTJHSA-N

Alternative Forms

1. Parent:

   

   ALA4062460

   ---

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 570.81

Molecular Weight (Monoisotopic): 570.3920

AlogP: 6.69

#Rotatable Bonds: 3

Polar Surface Area: 104.06

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.49

CX Basic pKa:

CX LogP: 6.17

CX LogD: 3.36

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: 3.17

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