Lateriflorone analogue

ID: ALA2368466

PubChem CID: 73346844

Max Phase: Preclinical

Molecular Formula: C36H48O10

Molecular Weight: 640.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1(OC)C2=C(OC(C)(C)C=C2)C(=O)[C@@H](OC(=O)C2=C[C@]3(OC)C[C@H]4C(C)(C)OC(CC=C(C)C)(C3=O)[C@]24O)[C@@H]1CC=C(C)C

Standard InChI:  InChI=1S/C36H48O10/c1-20(2)12-13-22-27(26(37)28-23(36(22,42-10)43-11)15-16-31(5,6)45-28)44-29(38)24-18-33(41-9)19-25-32(7,8)46-34(30(33)39,35(24,25)40)17-14-21(3)4/h12,14-16,18,22,25,27,40H,13,17,19H2,1-11H3/t22-,25-,27-,33-,34?,35-/m0/s1

Standard InChI Key:  WUZNFEZAJUUVLF-PZLODPKVSA-N

Molfile:  

     RDKit          2D

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  9 12  1  0
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  7 16  1  0
  7 18  1  0
  3 14  2  0
  6  4  1  0
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  7 47  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA2368466

   [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate

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: 640.77

Molecular Weight (Monoisotopic): 640.3247

AlogP: 4.61

#Rotatable Bonds: 9

Polar Surface Area: 126.82

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.38

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: ┄

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: 2.54

References

1. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

2. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

Source

Source(1):

• Scientific Literature