epinuapapuin B

ID: ALA516293

Chembl Id: CHEMBL516293

PubChem CID: 44585444

Max Phase: Preclinical

Molecular Formula: C19H32O4

Molecular Weight: 324.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CCCC(C)(C)C1CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1

Standard InChI:  InChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14-16H,1,6-12H2,2-5H3,(H,20,21)/t14-,15?,16+,19-/m1/s1

Standard InChI Key:  ZZFAIQNFWFDKQO-QBKPQXPVSA-N

Alternative Forms

1. Parent:

   

   ALA516293

   EPINUAPAPUIN B

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: 324.46

Molecular Weight (Monoisotopic): 324.2301

AlogP: 4.74

#Rotatable Bonds: 5

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.32

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 1.87

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: 3.39

References

1. Sperry S, Valeriote FA, Corbett TH, Crews P..  (1998)  Isolation and cytotoxic evaluation of marine sponge-derived norterpene peroxides.,  61  (2): [PMID:9514009] [10.1021/np970467w]

2. Dembitsky VM..  (2008)  Bioactive peroxides as potential therapeutic agents.,  43  (2): [PMID:17618015] [10.1016/j.ejmech.2007.04.019]

Source

Source(1):

• Scientific Literature