NP-MRD: Showing NP-Card for dichotomide xiii, (rel)- (NP0245502)

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Record Information

Version

2.0

Created at

2022-09-07 06:36:28 UTC

Updated at

2022-09-07 06:36:28 UTC

NP-MRD ID

NP0245502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dichotomide xiii, (rel)-

Description

Dichotomide XIII belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. dichotomide xiii, (rel)- is found in Stellaria dichotoma. Based on a literature review very few articles have been published on Dichotomide XIII.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208362D          

 32 34  0  0  1  0            999 V2000
    7.9606   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8185   -3.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5329   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5329   -2.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9619   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6764   -3.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3908   -2.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1053   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1053   -4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8198   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2487   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2487   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0333   -1.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5183   -2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3387   -2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1894   -4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3689   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0333   -3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342   -0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8198   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2487   -0.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8198   -2.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6764   -4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3908   -4.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9619   -4.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  2  0  0  0  0
 14 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
    8.9964   -0.0642   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -0.9452   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -1.1266   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939   -2.0090   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -1.5433   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596   -0.4008   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    0.3643   -1.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    0.0063    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    0.2668    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.6649    1.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0736    0.8608    0.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.0799    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -0.7578    2.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    0.2214    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.5705    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409   -0.4607    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328    0.5075    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743    0.4178   -0.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956   -0.5676    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2827   -1.0509    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5601   -2.0804    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5765   -2.6660    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776   -2.1581    2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955   -1.1302    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    1.2933   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    2.3153   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    3.1647   -1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    2.4980   -1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    1.1458    0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    1.9056    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239    2.9583    2.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606    2.0324    2.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469   -0.0864   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624   -0.5013   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536    0.9659   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911   -1.8883   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703   -0.4107   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -1.5917   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -0.1221   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438   -2.1586   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0539   -3.0518   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    0.9065    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -0.7877    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    1.0936   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -0.6162   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -0.1125    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.5680    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -1.3231    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0069    1.0109   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0703   -0.6077    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5673   -2.4941    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956   -3.4780    2.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -2.6250    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    4.1910   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    3.2106   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    2.8254   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    2.9114    2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 24  2  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 17 25  1  0
 25 29  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 10 30  1  0
 30 32  1  0
 30 31  2  0
 29 14  1  0
 24 16  1  0
 20 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  1
 11 47  1  0
 15 48  1  0
 18 49  1  0
 23 53  1  0
 22 52  1  0
 21 51  1  0
 20 50  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 32 57  1  0
M  END


  Mrv1652309072208362D          

 32 34  0  0  1  0            999 V2000
    7.9606   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8185   -3.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5329   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5329   -2.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9619   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6764   -3.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3908   -2.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1053   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1053   -4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8198   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2487   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2487   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0333   -1.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5183   -2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3387   -2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1894   -4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3689   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0333   -3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342   -0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8198   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2487   -0.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8198   -2.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6764   -4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3908   -4.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9619   -4.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  2  0  0  0  0
 14 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)CC[C@H](NC(=O)C1=CC2=C(NC3=C2C=CC=C3)C(=N1)C(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O6/c1-3-4-11-32-19(28)10-9-17(23(30)31)26-22(29)18-12-15-14-7-5-6-8-16(14)24-21(15)20(25-18)13(2)27/h5-8,12,17,24H,3-4,9-11H2,1-2H3,(H,26,29)(H,30,31)/t17-/m0/s1

> <INCHI_KEY>
GKBSOIHLWSOULK-KRWDZBQOSA-N

> <FORMULA>
C23H25N3O6

> <MOLECULAR_WEIGHT>
439.468

> <EXACT_MASS>
439.174335537

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.588120900137724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({1-acetyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-5-butoxy-5-oxopentanoic acid

> <JCHEM_LOGP>
2.4402677086666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.219518714768023

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5703425059964293

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0801025151831443

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
114.9608

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({1-acetyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-5-butoxy-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      14.860  -6.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.193  -5.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.527  -6.294   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.861  -5.524   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.194  -6.294   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      21.528  -5.524   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.528  -3.984   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.862  -6.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.196  -5.524   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.529  -6.294   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      26.863  -5.524   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      28.197  -6.294   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      28.197  -7.834   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      29.530  -5.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.864  -6.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.198  -5.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.198  -3.984   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      33.662  -3.508   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      34.567  -4.754   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.099  -4.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.725  -6.322   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.820  -7.568   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.289  -7.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.662  -6.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.864  -3.214   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.864  -1.674   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.530  -0.904   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      32.198  -0.904   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      29.530  -3.984   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      25.529  -7.834   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      26.863  -8.604   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      24.196  -8.604   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   16                                                  
CONECT   25   17   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   14                                                       
CONECT   30   10   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅N₃O₆

Average Mass

439.4680 Da

Monoisotopic Mass

439.17434 Da

IUPAC Name

(2S)-2-({1-acetyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-5-butoxy-5-oxopentanoic acid

Traditional Name

(2S)-2-({1-acetyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-5-butoxy-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CC[C@H](NC(=O)C1=CC2=C(NC3=C2C=CC=C3)C(=N1)C(C)=O)C(O)=O

InChI Identifier

InChI=1S/C23H25N3O6/c1-3-4-11-32-19(28)10-9-17(23(30)31)26-22(29)18-12-15-14-7-5-6-8-16(14)24-21(15)20(25-18)13(2)27/h5-8,12,17,24H,3-4,9-11H2,1-2H3,(H,26,29)(H,30,31)/t17-/m0/s1

InChI Key

GKBSOIHLWSOULK-KRWDZBQOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stellaria dichotoma	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Harman
Beta-carboline
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Pyridoindole
Indole
Indole or derivatives
Pyridine carboxylic acid or derivatives
Alkaloid or derivatives
Aryl alkyl ketone
Aryl ketone
2-heteroaryl carboxamide
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Organoheterocyclic compound
Carboxylic acid
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

harmala alkaloid (CHEBI:70221 )

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	2.44	ChemAxon
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	114.96 m³·mol⁻¹	ChemAxon
Polarizability	46.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

35518367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70698250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dichotomide xiii, (rel)- (NP0245502)

MOL for NP0245502 (dichotomide xiii, (rel)-)

3D MOL for NP0245502 (dichotomide xiii, (rel)-)

3D SDF for NP0245502 (dichotomide xiii, (rel)-)

3D-SDF for NP0245502 (dichotomide xiii, (rel)-)

PDB for NP0245502 (dichotomide xiii, (rel)-)

3D PDB for NP0245502 (dichotomide xiii, (rel)-)

SMILES for NP0245502 (dichotomide xiii, (rel)-)

INCHI for NP0245502 (dichotomide xiii, (rel)-)

Structure for NP0245502 (dichotomide xiii, (rel)-)

3D Structure for NP0245502 (dichotomide xiii, (rel)-)