NA

ID: ALA4513350

PubChem CID: 155538880

Max Phase: Preclinical

Molecular Formula: C28H34O9

Molecular Weight: 514.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@H](O)[C@@H]1[C@@]2(C)C[C@@H]3O[C@@](O)(C=C4C5=CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@@]31C)[C@H]2O

Standard InChI:  InChI=1S/C28H34O9/c1-5-35-23(31)20(30)21-26(3)12-18-27(21,4)16-6-8-25(2)17(15(16)11-28(33,37-18)24(26)32)10-19(29)36-22(25)14-7-9-34-13-14/h7,9-11,13,16,18,20-22,24,30,32-33H,5-6,8,12H2,1-4H3/t16-,18-,20+,21+,22-,24-,25+,26+,27-,28-/m0/s1

Standard InChI Key:  PLHKNVNLZVAUCI-DXKGQHSDSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4513350

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 514.57

Molecular Weight (Monoisotopic): 514.2203

AlogP: 2.57

#Rotatable Bonds: 4

Polar Surface Area: 135.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.68

CX Basic pKa: ┄

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.52

Np Likeness Score: 2.51

References

1. Solipeta DR, Bandi S, Vemulapalli SPB, Pallavi PMC, Vemireddy S, Balasubramania S, Mahabalarao SKH, Katragadda SB..  (2019)  Secophragmalin-Type Limonoids from Trichilia connaroides: Isolation, Semisynthesis, and Their Cytotoxic Activities.,  82  (10): [PMID:31589431] [10.1021/acs.jnatprod.9b00346]

Source

Source(1):

• Scientific Literature