(1S,3S,9R,11R)-7-(3,4-Bis-allyloxy-benzoyl)-4,4,10,10-tetramethyl-3,9,11-tris-(3-methyl-but-2-enyl)-5-oxa-tricyclo[7.3.1.0(1,6)]tridec-6-ene-8,13-dione

ID: ALA4556095

PubChem CID: 155556669

Max Phase: Preclinical

Molecular Formula: C44H58O6

Molecular Weight: 682.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCOc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C2=O)C4=O)cc1OCC=C

Standard InChI:  InChI=1S/C44H58O6/c1-13-23-48-34-20-17-31(25-35(34)49-24-14-2)37(45)36-38(46)44(22-21-30(7)8)40(47)43(26-32(41(44,9)10)18-15-28(3)4)27-33(19-16-29(5)6)42(11,12)50-39(36)43/h13-17,20-21,25,32-33H,1-2,18-19,22-24,26-27H2,3-12H3/t32-,33+,43+,44+/m1/s1

Standard InChI Key:  KXHOGWUKEKSBAT-VDKPUCBMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4556095

   ---

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: 682.94

Molecular Weight (Monoisotopic): 682.4233

AlogP: 10.31

#Rotatable Bonds: 14

Polar Surface Area: 78.90

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 10.48

CX LogD: 10.48

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: 1.67

References

1. Lin X, Tian D, Fu Y, Li Y, Huang L, Gu W, Song J, Li Y, Ben-David Y, Wen M, Yuan C, Hao X..  (2019)  Synthesis of novel guttiferone E and xanthochymol derivatives with cytotoxicities by inducing cell apoptosis and arresting the cell cycle phase.,  162  [PMID:30500683] [10.1016/j.ejmech.2018.11.046]

Source

Source(1):

• Scientific Literature