Frugosidal

ID: ALA4776690

PubChem CID: 162643148

Max Phase: Preclinical

Molecular Formula: C29H42O10

Molecular Weight: 550.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C=O)C[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-21-10-16-3-4-19-18(28(16,13-30)11-20(21)31)5-7-27(2)17(6-8-29(19,27)36)15-9-22(32)37-12-15/h9,13-14,16-21,23-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18+,19-,20-,21-,23-,24-,25-,26+,27-,28-,29+/m1/s1

Standard InChI Key:  DIUAVTQCLBTMJM-NRJNKQAOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776690

   ---

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: 550.65

Molecular Weight (Monoisotopic): 550.2778

AlogP: 0.61

#Rotatable Bonds: 4

Polar Surface Area: 162.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.18

CX Basic pKa: 0.27

CX LogP: 0.30

CX LogD: -0.12

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: 3.26

References

1. Pederson PJ,Cai S,Carver C,Powell DR,Risinger AL,Grkovic T,O'Keefe BR,Mooberry SL,Cichewicz RH.  (2020)  Triple-Negative Breast Cancer Cells Exhibit Differential Sensitivity to Cardenolides from Calotropis gigantea.,  83  (7.0): [PMID:32649211] [10.1021/acs.jnatprod.0c00423]

Source

Source(1):

• Scientific Literature