lyoniol-A

ID: ALA463954

PubChem CID: 44584061

Max Phase: Preclinical

Molecular Formula: C22H34O7

Molecular Weight: 410.51

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Lyoniol A | Lyoniol A|Lyoniatoxin|CHEMBL463954

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](O)[C@@]23C[C@@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@](C)(O)C3

Standard InChI:  InChI=1S/C22H34O7/c1-10(23)28-17-15(24)21-8-11(19(4,25)9-21)6-7-12(21)20(5,26)14-13-16(29-13)18(2,3)22(14,17)27/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16+,17-,19-,20-,21-,22+/m1/s1

Standard InChI Key:  ASDPUXKPNOGLSZ-CRRNJOFASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA463954

   LYONIOL A

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: 410.51

Molecular Weight (Monoisotopic): 410.2305

AlogP: 0.76

#Rotatable Bonds: 1

Polar Surface Area: 119.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.86

CX Basic pKa: ┄

CX LogP: -0.16

CX LogD: -0.16

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: 3.44

References

1. El-Naggar SF, Doskotch RW, ODell TM, Girard L.  (1980)  Antifeedant Diterpenes For the Gypsy Moth Larvae From Kalmia latifolia: Isolation and Characterization of Ten Grayanoids,  43  (5): [10.1021/np50011a016]

Source

Source(1):

• Scientific Literature