Applanoxidic acid G

ID: ALA515052

Chembl Id: CHEMBL515052

PubChem CID: 44584252

Max Phase: Preclinical

Molecular Formula: C30H40O8

Molecular Weight: 528.64

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Applanoxidic Acid G | CHEMBL515052

Canonical SMILES:  CC(CC(=O)C[C@@](C)(O)C1=C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132)C(=O)O

Standard InChI:  InChI=1S/C30H40O8/c1-15(24(35)36)10-16(31)14-27(5,37)19-12-22(34)29(7)28(19,6)21(33)11-18-26(4)9-8-20(32)25(2,3)17(26)13-23-30(18,29)38-23/h11-12,15,17,22-23,34,37H,8-10,13-14H2,1-7H3,(H,35,36)/t15?,17-,22-,23+,26-,27+,28-,29+,30-/m0/s1

Standard InChI Key:  DYPIHYCSZZORMA-LKHJVCMQSA-N

Alternative Forms

1. Parent:

   

   ALA515052

   APPLANOXIDIC ACID G

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: 528.64

Molecular Weight (Monoisotopic): 528.2723

AlogP: 3.18

#Rotatable Bonds: 6

Polar Surface Area: 141.50

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.01

CX Basic pKa: ┄

CX LogP: 2.69

CX LogD: -0.46

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: 3.08

References

1. Niedermeyer TH, Lindequist U, Mentel R, Gördes D, Schmidt E, Thurow K, Lalk M..  (2005)  Antiviral Terpenoid Constituents of Ganoderma pfeifferi.,  68  (12): [PMID:16378363] [10.1021/np0501886]

Source

Source(1):

• Scientific Literature