NP-MRD: Showing NP-Card for cordiarimide A (NP0039454)

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Record Information

Version

2.0

Created at

2021-06-20 21:52:52 UTC

Updated at

2021-06-30 00:12:48 UTC

NP-MRD ID

NP0039454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cordiarimide A

Provided By

JEOL Database JEOL Logo

Description

Cordiarimide A belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. cordiarimide A is found in Cordia globifera. cordiarimide A was first documented in 2010 (Parks, J., et al.). Based on a literature review very few articles have been published on Cordiarimide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123523D          

 37 38  0  0  0  0            999 V2000
   -2.8895    6.4125   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    4.9576   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    4.5420   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    4.1415   -0.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    2.6957   -0.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2122    2.2804   -1.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3367    0.7721   -1.7546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1977    0.0805   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -1.0689   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.7772   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    0.1604    0.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8238    0.5582   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.3868   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.0745    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.9357    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -1.4992    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -1.2069    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -0.3495   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    0.2155   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    2.0585    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    2.6439    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    7.0242   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    6.6613   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    6.6336    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    4.5211    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    2.3474    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.7415   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    2.6075   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.4502   -2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.4368   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.5071    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.9288    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -1.1867    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.1681    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023   -1.6472    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -0.1194   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    0.8836   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 20  1  0  0  0  0
 14 15  2  0  0  0  0
 20  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 11 12  1  0  0  0  0
  4  2  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
 12 14  1  0  0  0  0
  2  3  2  0  0  0  0
  8 10  1  0  0  0  0
 20 21  2  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  5 26  1  1  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
  4 25  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.8895    6.4125   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    4.9576   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    4.5420   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    4.1415   -0.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    2.6957   -0.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2122    2.2804   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    0.7721   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    0.0805   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -1.0689   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.7772   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    0.1604    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    0.5582   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.3868   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.0745    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.9357    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -1.4992    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -1.2069    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -0.3495   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    0.2155   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    2.0585    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    2.6439    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    7.0242   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    6.6613   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    6.6336    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    4.5211    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    2.3474    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.7415   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    2.6075   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.4502   -2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.4368   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.5071    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.9288    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -1.1867    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.1681    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023   -1.6472    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -0.1194   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    0.8836   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 20  1  0
 14 15  2  0
 20  5  1  0
 15 16  1  0
  5  6  1  0
 16 17  2  0
 17 18  1  0
 10 11  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
  5  4  1  0
 11 12  1  0
  4  2  1  0
  7  6  1  0
  2  1  1  0
 12 14  1  0
  2  3  2  0
  8 10  1  0
 20 21  2  0
 12 13  2  0
  8  9  2  0
  7 29  1  0
  7 30  1  0
  5 26  1  1
  6 27  1  0
  6 28  1  0
 11 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
  4 25  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END


  Mrv1652306202123523D          

 37 38  0  0  0  0            999 V2000
   -2.8895    6.4125   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    4.9576   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    4.5420   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    4.1415   -0.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    2.6957   -0.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2122    2.2804   -1.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3367    0.7721   -1.7546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1977    0.0805   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -1.0689   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.7772   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    0.1604    0.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8238    0.5582   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.3868   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.0745    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.9357    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -1.4992    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -1.2069    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -0.3495   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    0.2155   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    2.0585    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    2.6439    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    7.0242   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    6.6613   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    6.6336    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    4.5211    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    2.3474    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.7415   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    2.6075   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.4502   -2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.4368   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.5071    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.9288    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -1.1867    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.1681    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023   -1.6472    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -0.1194   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    0.8836   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 20  1  0  0  0  0
 14 15  2  0  0  0  0
 20  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 11 12  1  0  0  0  0
  4  2  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
 12 14  1  0  0  0  0
  2  3  2  0  0  0  0
  8 10  1  0  0  0  0
 20 21  2  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  5 26  1  1  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
  4 25  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])[H])[C@]1([H])C(=O)N(C(=O)C([H])([H])C1([H])[H])C([H])([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O4/c1-10(18)16-12-7-8-14(20)17(15(12)21)9-13(19)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,18)/t12-/m0/s1

> <INCHI_KEY>
ZOUDJLOPMJRMCU-LBPRGKRZSA-N

> <FORMULA>
C15H16N2O4

> <MOLECULAR_WEIGHT>
288.303

> <EXACT_MASS>
288.111007003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.54357213658856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-2,6-dioxo-1-(2-oxo-2-phenylethyl)piperidin-3-yl]acetamide

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.2521055873333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.347859455082471

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.378740924398869

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7686218487593655

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
74.27430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-2,6-dioxo-1-(2-oxo-2-phenylethyl)piperidin-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.8895    6.4125   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    4.9576   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    4.5420   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    4.1415   -0.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    2.6957   -0.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2122    2.2804   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    0.7721   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    0.0805   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -1.0689   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.7772   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    0.1604    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    0.5582   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.3868   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.0745    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.9357    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -1.4992    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -1.2069    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -0.3495   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    0.2155   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    2.0585    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    2.6439    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    7.0242   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    6.6613   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    6.6336    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    4.5211    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    2.3474    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.7415   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    2.6075   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.4502   -2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.4368   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.5071    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.9288    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -1.1867    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.1681    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023   -1.6472    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -0.1194   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    0.8836   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 20  1  0
 14 15  2  0
 20  5  1  0
 15 16  1  0
  5  6  1  0
 16 17  2  0
 17 18  1  0
 10 11  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
  5  4  1  0
 11 12  1  0
  4  2  1  0
  7  6  1  0
  2  1  1  0
 12 14  1  0
  2  3  2  0
  8 10  1  0
 20 21  2  0
 12 13  2  0
  8  9  2  0
  7 29  1  0
  7 30  1  0
  5 26  1  1
  6 27  1  0
  6 28  1  0
 11 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
  4 25  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.890   6.412  -0.008  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.158   4.958  -0.278  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.260   4.542  -0.621  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.075   4.141  -0.075  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.155   2.696  -0.229  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.212   2.280  -1.690  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.337   0.772  -1.755  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.198   0.081  -1.042  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.881  -1.069  -1.351  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.588   0.777  -0.002  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.587   0.160   0.607  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.824   0.558  -0.198  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.779   1.387  -1.109  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.133  -0.075   0.151  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.285  -0.936   1.245  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.533  -1.499   1.526  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.633  -1.207   0.721  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.490  -0.350  -0.368  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.246   0.216  -0.652  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.927   2.059   0.432  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.320   2.644   1.334  0.00  0.00           O+0
HETATM   22  H   UNK     0      -3.516   7.024  -0.664  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.842   6.661  -0.200  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.127   6.634   1.035  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.221   4.521   0.324  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.045   2.347   0.310  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.064   2.741  -2.202  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.306   2.607  -2.216  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.334   0.450  -2.802  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.275   0.437  -1.299  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.705   0.507   1.639  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.480  -0.929   0.597  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.457  -1.187   1.901  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.649  -2.168   2.376  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.602  -1.647   0.942  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.347  -0.119  -0.997  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.149   0.884  -1.506  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   25                                                  
CONECT    5   20    6    4   26                                             
CONECT    6    5    7   27   28                                             
CONECT    7    8    6   29   30                                             
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   20   11    8                                                  
CONECT   11   10   12   31   32                                             
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   15   19   12                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   19   36                                                  
CONECT   19   18   14   37                                                  
CONECT   20   10    5   21                                                  
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

RDKit          3D

37 38  0  0  0  0  0  0  0  0999 V2000
   -2.8895    6.4125   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    4.9576   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    4.5420   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    4.1415   -0.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    2.6957   -0.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2122    2.2804   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    0.7721   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    0.0805   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -1.0689   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.7772   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    0.1604    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    0.5582   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.3868   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.0745    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.9357    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -1.4992    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -1.2069    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -0.3495   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    0.2155   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    2.0585    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    2.6439    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    7.0242   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    6.6613   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    6.6336    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    4.5211    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    2.3474    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    2.7415   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    2.6075   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.4502   -2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.4368   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.5071    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.9288    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -1.1867    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.1681    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023   -1.6472    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -0.1194   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    0.8836   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 20  1  0
 14 15  2  0
 20  5  1  0
 15 16  1  0
  5  6  1  0
 16 17  2  0
 17 18  1  0
 10 11  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
  5  4  1  0
 11 12  1  0
  4  2  1  0
  7  6  1  0
  2  1  1  0
 12 14  1  0
  2  3  2  0
  8 10  1  0
 20 21  2  0
 12 13  2  0
  8  9  2  0
  7 29  1  0
  7 30  1  0
  5 26  1  1
  6 27  1  0
  6 28  1  0
 11 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
  4 25  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₆N₂O₄

Average Mass

288.3030 Da

Monoisotopic Mass

288.11101 Da

IUPAC Name

N-[(3S)-2,6-dioxo-1-(2-oxo-2-phenylethyl)piperidin-3-yl]acetamide

Traditional Name

N-[(3S)-2,6-dioxo-1-(2-oxo-2-phenylethyl)piperidin-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)C([H])([H])[H])[C@]1([H])C(=O)N(C(=O)C([H])([H])C1([H])[H])C([H])([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C15H16N2O4/c1-10(18)16-12-7-8-14(20)17(15(12)21)9-13(19)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,18)/t12-/m0/s1

InChI Key

ZOUDJLOPMJRMCU-LBPRGKRZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cordia globifera	JEOL database	Parks, J., et al, J. Nat. Prod. 73, 992 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alkyl-phenylketone
N-acyl-alpha amino acid or derivatives
Phenylketone
Benzoyl
Piperidinedione
Aryl alkyl ketone
Aryl ketone
Delta-lactam
Piperidinone
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Piperidine
Benzenoid
Carboxylic acid imide
Dicarboximide
Acetamide
Lactam
Ketone
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.3	ALOGPS
logP	-0.25	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.27 m³·mol⁻¹	ChemAxon
Polarizability	29.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24671435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46831112

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Parks, J., et al. (2010). Parks, J., et al, J. Nat. Prod. 73, 992 (2010). J. Nat. Prod..

Showing NP-Card for cordiarimide A (NP0039454)

MOL for NP0039454 (cordiarimide A)

3D MOL for NP0039454 (cordiarimide A)

3D SDF for NP0039454 (cordiarimide A)

3D-SDF for NP0039454 (cordiarimide A)

PDB for NP0039454 (cordiarimide A)

3D PDB for NP0039454 (cordiarimide A)

SMILES for NP0039454 (cordiarimide A)

INCHI for NP0039454 (cordiarimide A)

Structure for NP0039454 (cordiarimide A)

3D Structure for NP0039454 (cordiarimide A)