Acrylic acid 2-acryloyloxy-5-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris-(3-methyl-but-2-enyl)-8,13-dioxo-5-oxa-tricyclo[7.3.1.0(1,6)]tridec-6-ene-7-carbonyl]-phenyl ester

ID: ALA4483426

PubChem CID: 155540764

Max Phase: Preclinical

Molecular Formula: C44H54O8

Molecular Weight: 710.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Oc1ccc(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)cc1OC(=O)C=C

Standard InChI:  InChI=1S/C44H54O8/c1-13-34(45)50-32-20-17-29(23-33(32)51-35(46)14-2)37(47)36-38(48)44(22-21-28(7)8)40(49)43(24-30(41(44,9)10)18-15-26(3)4)25-31(19-16-27(5)6)42(11,12)52-39(36)43/h13-17,20-21,23,30-31H,1-2,18-19,22,24-25H2,3-12H3/t30-,31+,43+,44+/m1/s1

Standard InChI Key:  PHBRWURHMTWJHW-JCYTVDPSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483426

   ---

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: 710.91

Molecular Weight (Monoisotopic): 710.3819

AlogP: 9.36

#Rotatable Bonds: 12

Polar Surface Area: 113.04

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 10.53

CX LogD: 10.53

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.04

Np Likeness Score: 1.77

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