Lateriflorone analogue

ID: ALA2368467

PubChem CID: 73345322

Max Phase: Preclinical

Molecular Formula: C35H42O9

Molecular Weight: 606.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1=C(CC=C(C)C)[C@]2(OC(=O)C3=C[C@]4(OC)C[C@H]5C(C)(C)OC(CC=C(C)C)(C4=O)[C@]35O2)C(=O)C2=C1C=CC(C)(C)O2

Standard InChI:  InChI=1S/C35H42O9/c1-19(2)11-12-22-25(39-9)21-14-15-30(5,6)41-26(21)27(36)35(22)42-28(37)23-17-32(40-10)18-24-31(7,8)43-33(29(32)38,16-13-20(3)4)34(23,24)44-35/h11,13-15,17,24H,12,16,18H2,1-10H3/t24-,32-,33?,34-,35+/m0/s1

Standard InChI Key:  OJOANDFOHUOILN-YUTKUMPGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2368467

   (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione

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: 606.71

Molecular Weight (Monoisotopic): 606.2829

AlogP: 5.27

#Rotatable Bonds: 6

Polar Surface Area: 106.59

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.30

Np Likeness Score: 2.67

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