Mandelalide B

ID: ALA5289348

Max Phase: Preclinical

Molecular Formula: C37H58O13

Molecular Weight: 710.86

Names and Identifiers

Canonical SMILES:  CCCC(=O)O[C@@H]1C[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OC)C[C@@H](C[C@@H](C)/C=C/C=C\C[C@@H]3O[C@@H](C[C@@H]3C)[C@@H](O)C[C@H]3C[C@@]1(O)C(=O)O3)O2

Standard InChI:  InChI=1S/C37H58O13/c1-6-10-31(39)50-30-18-25-16-24(47-35-34(44-5)33(41)32(40)22(4)45-35)15-23(46-25)13-20(2)11-8-7-9-12-28-21(3)14-29(49-28)27(38)17-26-19-37(30,43)36(42)48-26/h7-9,11,20-30,32-35,38,40-41,43H,6,10,12-19H2,1-5H3/b9-7-,11-8+/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,34+,35-,37-/m0/s1

Standard InChI Key:  XPUZQNDQEJOFMQ-QPRXPOIQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5289348

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 710.86

Molecular Weight (Monoisotopic): 710.3877

AlogP: 2.64

#Rotatable Bonds: 6

Polar Surface Area: 179.67

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: ┄

Heavy Atoms: 50

QED Weighted: 0.30

Np Likeness Score: 2.59

References

1. Davies-Coleman MT, McPhail KL, Parker-Nance S..  (2023)  A Quarter Century of Marine Biodiscovery in Algoa Bay, South Africa.,  86  (3): [PMID:36853972] [10.1021/acs.jnatprod.2c00987]

Source

Source(1):

• Scientific Literature