Linderaggredin C

ID: ALA4743650

PubChem CID: 162645986

Max Phase: Preclinical

Molecular Formula: C17H18O5

Molecular Weight: 302.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1O[C@@H]2[C@@H](OC(C)=O)C3=C(C)C(=O)OC3=C[C@@]2(C)[C@@H]2C[C@H]12

Standard InChI:  InChI=1S/C17H18O5/c1-7-13-12(22-16(7)19)6-17(4)11-5-10(11)8(2)20-15(17)14(13)21-9(3)18/h6,10-11,14-15H,2,5H2,1,3-4H3/t10-,11-,14+,15-,17+/m1/s1

Standard InChI Key:  HBJAPGXWLUJBPF-IYPIUBDMSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   27.8588   -2.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5682   -3.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2776   -2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2741   -2.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9803   -3.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9873   -1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6938   -2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6924   -2.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4729   -3.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9584   -2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4753   -1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2703   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7281   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7797   -2.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8588   -2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5682   -1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8561   -1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1489   -1.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5604   -0.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2662   -3.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1513   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9764   -4.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2668   -4.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2629   -5.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5610   -4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0
  1  2  1  0
  2  4  1  0
  3 16  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5  8  1  0
  7  6  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3 12  1  1
  9 13  1  0
 10 14  2  0
 16 15  1  0
 17 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  6
  4 20  1  6
  1 21  2  0
  5 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743650

   ---

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: 302.33

Molecular Weight (Monoisotopic): 302.1154

AlogP: 2.24

#Rotatable Bonds: 1

Polar Surface Area: 61.83

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.22

CX LogD: 1.22

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: 2.71

References

1. Kuo PC,Wu YH,Hung HY,Lam SH,Ma GH,Kuo LM,Hwang TL,Kuo DH,Wu TS.  (2020)  Anti-inflammatory principles from Lindera aggregata.,  30  (13): [PMID:32359855] [10.1016/j.bmcl.2020.127224]

Source

Source(1):

• Scientific Literature