Lantanolic acid

ID: ALA4101137

Chembl Id: CHEMBL4101137

PubChem CID: 137660303

Max Phase: Preclinical

Molecular Formula: C29H44O5

Molecular Weight: 472.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]56CO[C@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C29H44O5/c1-17-9-12-27(23(30)31)14-13-25(5)19(22(27)18(17)2)7-8-21-26(25,6)11-10-20-24(3,4)29(32)33-15-28(20,21)16-34-29/h7,17-18,20-22,32H,8-16H2,1-6H3,(H,30,31)/t17-,18+,20+,21+,22+,25-,26-,27+,28-,29+/m1/s1

Standard InChI Key:  QFNGDMLDXNZKDN-FGQNNEAASA-N

Alternative Forms

1. Parent:

   

   ALA4101137

   ---

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

Calculated Properties

Molecular Weight: 472.67

Molecular Weight (Monoisotopic): 472.3189

AlogP: 5.62

#Rotatable Bonds: 1

Polar Surface Area: 75.99

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.56

CX Basic pKa:

CX LogP: 5.57

CX LogD: 2.81

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: 2.74

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