lucialdehyde B

ID: ALA463372

Chembl Id: CHEMBL463372

Cas Number: 480439-84-7

PubChem CID: 10343868

Max Phase: Preclinical

Molecular Formula: C30H44O3

Molecular Weight: 452.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O

Standard InChI:  InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1

Standard InChI Key:  KZOBOICRKKYGAQ-GOUGDUPLSA-N

Alternative Forms

1. Parent:

   

   ALA463372

   LUCIALDEHYDE B

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: 452.68

Molecular Weight (Monoisotopic): 452.3290

AlogP: 7.05

#Rotatable Bonds: 5

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.64

CX LogD: 6.64

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: 3.42

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