Insulicolide C

ID: ALA4165735

Chembl Id: CHEMBL4165735

PubChem CID: 139589879

Max Phase: Preclinical

Molecular Formula: C24H27NO8

Molecular Weight: 457.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3COC(=O)C3=C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]12

Standard InChI:  InChI=1S/C24H27NO8/c1-14(26)32-13-23(2)9-4-10-24(3)18-12-31-22(28)17(18)11-19(20(23)24)33-21(27)15-5-7-16(8-6-15)25(29)30/h5-8,11,18-20H,4,9-10,12-13H2,1-3H3/t18-,19+,20-,23+,24+/m0/s1

Standard InChI Key:  SGOUSTXCSCZUBQ-ABPIBVIQSA-N

Alternative Forms

1. Parent:

   

   ALA4165735

   ---

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: 457.48

Molecular Weight (Monoisotopic): 457.1737

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 122.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: 1.72

References

1. Tan Y, Yang B, Lin X, Luo X, Pang X, Tang L, Liu Y, Li X, Zhou X..  (2018)  Nitrobenzoyl Sesquiterpenoids with Cytotoxic Activities from a Marine-Derived Aspergillus ochraceus Fungus.,  81  (1): [PMID:29297688] [10.1021/acs.jnatprod.7b00698]

Source

Source(1):

• Scientific Literature