NP-MRD: Showing NP-Card for (3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0213308)

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Record Information

Version

2.0

Created at

2022-09-05 12:15:36 UTC

Updated at

2022-09-05 12:15:36 UTC

NP-MRD ID

NP0213308

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

Description

(3S,6S,9S,15S,18S,23aS)-9-benzyl-6,15-bis[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1R)-1-hydroxyethyl]-3-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one is found in Pseudostellaria heterophylla. Based on a literature review very few articles have been published on (3S,6S,9S,15S,18S,23aS)-9-benzyl-6,15-bis[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1R)-1-hydroxyethyl]-3-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214152D          

 52 54  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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    0.1872    0.4484    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    3.8265   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.0905   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    3.3797   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    2.5104   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    2.8531    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    4.4681    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    6.3866    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    6.7186    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    5.1500   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -0.2107    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  1  0
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  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 13  1  0
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 23 24  1  0
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  9 10  1  0
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  5  3  1  0
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 34 94  1  0
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 41100  1  0
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 45104  1  0
 46105  1  0
 47106  1  0
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 49108  1  0
 52109  1  0
  5 62  1  6
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 16 73  1  1
 17 74  1  0
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 23 80  1  6
 29 86  1  0
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 25 83  1  0
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 12 69  1  0
 12 70  1  0
 12 71  1  0
  3 58  1  6
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  4 60  1  0
  4 61  1  0
  2 56  1  0
  2 57  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
M  END


  Mrv1652309052214152D          

 52 54  0  0  1  0            999 V2000
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    6.3314   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -0.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6927   -0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    0.0077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1907    0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9617    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -0.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    1.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1809    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    1.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1727    2.9039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8831    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3119    3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0305    2.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0386    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6097    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542    3.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691    4.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    4.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    4.6343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0339    5.4513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3838    5.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    5.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4489    5.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541    4.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223    5.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    4.7330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2174    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    6.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    3.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    4.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    3.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    1.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2973    0.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6626   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    0.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    0.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -0.4270    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  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  1  0  0  0
 46 50  1  0  0  0  0
 50 51  2  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0213308

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C1O)[C@@H](C)O)C(C)C)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C37H57N7O8/c1-8-21(5)29-36(51)43-31(23(7)45)37(52)44-17-13-16-26(44)33(48)41-28(20(3)4)34(49)42-30(22(6)9-2)35(50)39-25(18-24-14-11-10-12-15-24)32(47)38-19-27(46)40-29/h10-12,14-15,20-23,25-26,28-31,45H,8-9,13,16-19H2,1-7H3,(H,38,47)(H,39,50)(H,40,46)(H,41,48)(H,42,49)(H,43,51)/t21-,22-,23+,25-,26-,28-,29-,30-,31-/m0/s1

> <INCHI_KEY>
QGGGNYCMKLVXKB-SMEFXSQESA-N

> <FORMULA>
C37H57N7O8

> <MOLECULAR_WEIGHT>
727.904

> <EXACT_MASS>
727.426861823

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.65621763397505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15S,18S,23aS)-9-benzyl-6,15-bis[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1R)-1-hydroxyethyl]-3-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <JCHEM_LOGP>
5.062526853096112

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5840234947297374

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.210419664452659

> <JCHEM_PKA_STRONGEST_BASIC>
3.1491863811184966

> <JCHEM_POLAR_SURFACE_AREA>
236.08

> <JCHEM_REFRACTIVITY>
194.1775000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15S,18S,23aS)-9-benzyl-6,15-bis[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1R)-1-hydroxyethyl]-3-isopropyl-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.314  -2.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.819  -2.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.855  -1.453   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.360  -1.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.386   0.014   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.423   1.154   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.862   0.605   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.106  -0.915   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.056   1.577   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      15.812   3.098   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.138   3.881   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.479   3.124   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.122   5.421   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.448   6.204   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.790   5.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.116   6.230   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.457   5.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.472   3.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.146   3.150   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.805   3.907   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      15.781   6.177   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      15.996   7.702   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.424   8.279   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.782   8.651   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.997  10.176   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.783  11.124   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.424  10.752   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.638   9.804   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      13.354   8.074   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      12.296   9.192   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.735  10.668   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.798   8.835   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.739   9.953   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.241   9.596   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.178  11.429   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      10.358   7.359   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       8.824   7.229   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.944   8.492   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.169   5.835   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.696   5.388   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.665   3.848   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.686   3.388   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       9.050   4.571   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       8.195   3.290   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.702   2.910   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.877   1.909   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.022   0.628   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.704  -0.753   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.485   0.728   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      10.413   1.809   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      10.882   0.342   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.846  -0.797   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   46   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₇N₇O₈

Average Mass

727.9040 Da

Monoisotopic Mass

727.42686 Da

IUPAC Name

Traditional Name

(3S,6S,9S,15S,18S,23aS)-9-benzyl-6,15-bis[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1R)-1-hydroxyethyl]-3-isopropyl-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C1O)[C@@H](C)O)C(C)C)[C@@H](C)CC

InChI Identifier

InChI=1S/C37H57N7O8/c1-8-21(5)29-36(51)43-31(23(7)45)37(52)44-17-13-16-26(44)33(48)41-28(20(3)4)34(49)42-30(22(6)9-2)35(50)39-25(18-24-14-11-10-12-15-24)32(47)38-19-27(46)40-29/h10-12,14-15,20-23,25-26,28-31,45H,8-9,13,16-19H2,1-7H3,(H,38,47)(H,39,50)(H,40,46)(H,41,48)(H,42,49)(H,43,51)/t21-,22-,23+,25-,26-,28-,29-,30-,31-/m0/s1

InChI Key

QGGGNYCMKLVXKB-SMEFXSQESA-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
Pseudostellaria heterophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Secondary alcohol
Azacycle
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.06	ChemAxon
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	3.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	236.08 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	194.18 m³·mol⁻¹	ChemAxon
Polarizability	77.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163041584

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0213308)

MOL for NP0213308 ((3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D MOL for NP0213308 ((3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D SDF for NP0213308 ((3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D-SDF for NP0213308 ((3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

PDB for NP0213308 ((3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D PDB for NP0213308 ((3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

SMILES for NP0213308 ((3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

INCHI for NP0213308 ((3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

Structure for NP0213308 ((3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D Structure for NP0213308 ((3s,6s,9s,15s,18s,23as)-9-benzyl-6,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)