Carabryl 3-(3,4-Dimethoxyphenyl)acrylate

ID: ALA2229160

PubChem CID: 76315061

Max Phase: Preclinical

Molecular Formula: C26H32O6

Molecular Weight: 440.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)/C=C/c4ccc(OC)c(OC)c4)[C@@H]3C[C@H]12

Standard InChI:  InChI=1S/C26H32O6/c1-15(31-24(27)11-8-17-7-10-21(29-4)22(12-17)30-5)6-9-19-20-13-18-16(2)25(28)32-23(18)14-26(19,20)3/h7-8,10-12,15,18-20,23H,2,6,9,13-14H2,1,3-5H3/b11-8+/t15?,18-,19?,20+,23-,26-/m1/s1

Standard InChI Key:  SWCQLWBYOHFJPO-HTDGKHSHSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA2229160

   4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

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: 440.54

Molecular Weight (Monoisotopic): 440.2199

AlogP: 4.57

#Rotatable Bonds: 8

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: 2.09

References

1. Feng JT, Wang H, Ren SX, He J, Liu Y, Zhang X..  (2012)  Synthesis and antifungal activities of carabrol ester derivatives.,  60  (15): [PMID:22443262] [10.1021/jf205123d]

Source

Source(1):

• Scientific Literature