NP-MRD: Showing NP-Card for drymariamide J (NP0332784)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-04-20 01:20:33 UTC

Updated at

2024-09-03 04:20:18 UTC

NP-MRD ID

NP0332784

Natural Product DOI

https://doi.org/10.57994/2055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

drymariamide J

Description

Drymariamide J belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on drymariamide J.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022303572D          

 61 65  0  0  1  0            999 V2000
  -11.3554    1.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6204    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5772   -0.1935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2691   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2259   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0042   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8421   -0.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0136   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4005   -1.9271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5721   -2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6159   -1.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1666   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427   -2.3209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8934   -3.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2679   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0918   -3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9682   -1.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9063   -2.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5411   -3.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7983   -1.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9285    1.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1834    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6314    2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8244    2.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4499    3.0409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8992    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5246    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9740    5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5994    5.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7756    5.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010    6.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3262    5.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7008    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767    2.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505    1.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    0.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6320    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641   -0.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6092   -1.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8022   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -3.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -3.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -3.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -3.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    2.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2514    3.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8863    3.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  1  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 21  2  0  0  0  0
  8 22  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 19  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
 45 58  2  0  0  0  0
 39 59  2  0  0  0  0
 36 60  2  0  0  0  0
 25 61  2  0  0  0  0
M  END


  Mrv2104 01022303572D          

 61 65  0  0  1  0            999 V2000
  -11.3554    1.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6204    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5772   -0.1935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2691   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2259   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0042   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8421   -0.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0136   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4005   -1.9271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5721   -2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6159   -1.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1666   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427   -2.3209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8934   -3.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2679   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0918   -3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9682   -1.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9063   -2.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5411   -3.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7983   -1.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9285    1.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1834    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6314    2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8244    2.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4499    3.0409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8992    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5246    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9740    5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5994    5.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7756    5.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010    6.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3262    5.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7008    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767    2.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505    1.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    0.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6320    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641   -0.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6092   -1.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8022   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -3.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -3.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -3.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -3.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    2.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2514    3.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8863    3.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  1  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 21  2  0  0  0  0
  8 22  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 19  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
 45 58  2  0  0  0  0
 39 59  2  0  0  0  0
 36 60  2  0  0  0  0
 25 61  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H57N9O9/c1-6-24(4)37-43(61)47-25(5)38(56)50-36(23(2)3)42(60)45-21-34(54)48-31(18-26-13-15-28(53)16-14-26)39(57)46-22-35(55)52-17-9-12-33(52)41(59)49-32(40(58)51-37)19-27-20-44-30-11-8-7-10-29(27)30/h7-8,10-11,13-16,20,23-25,31-33,36-37,44,53H,6,9,12,17-19,21-22H2,1-5H3,(H,45,60)(H,46,57)(H,47,61)(H,48,54)(H,49,59)(H,50,56)(H,51,58)/t24-,25-,31-,32-,33-,36-,37-/m0/s1

> <INCHI_KEY>
BKTZABVTYGETIQ-JVTLVHFISA-N

> <FORMULA>
C43H57N9O9

> <MOLECULAR_WEIGHT>
843.983

> <EXACT_MASS>
843.427924451

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
87.73654445715785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,18S,26aS)-6-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-indol-3-yl)methyl]-9-methyl-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <JCHEM_LOGP>
0.17039362866666452

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.604864218673374

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499818297374794

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586722734

> <JCHEM_POLAR_SURFACE_AREA>
260.03

> <JCHEM_REFRACTIVITY>
221.9781

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,18S,26aS)-6-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-isopropyl-9-methyl-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0     -21.197   1.876   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -19.825   1.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.744  -0.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.036  -1.200   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.955  -2.738   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.408  -0.501   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -18.372  -1.060   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -18.692  -2.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.548  -3.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.868  -5.104   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0     -16.083  -3.121   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -15.244  -4.413   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.706  -4.332   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.868  -5.624   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.567  -6.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.105  -7.077   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.330  -5.543   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0     -13.007  -2.960   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0     -11.501  -3.280   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.025  -4.745   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -15.943  -5.785   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -20.157  -3.043   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0     -18.533   2.015   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0     -19.009   3.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.979   4.624   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -16.472   4.304   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -15.773   5.676   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.612   6.968   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.913   8.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.751   9.632   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.052  11.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.514  11.084   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.815  12.457   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -13.676   9.793   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.375   8.421   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.235   5.757   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0     -13.396   4.465   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0     -11.932   4.941   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.352   3.934   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0     -11.108   2.405   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -9.735   1.705   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.646   2.794   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.346   4.166   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.867   3.926   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.655   0.168   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0     -10.946  -0.671   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0     -10.470  -2.136   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.964  -2.456   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.488  -3.921   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.393  -5.167   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -8.488  -6.412   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -7.024  -5.937   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.024  -4.397   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.690  -3.627   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.356  -4.397   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.356  -5.937   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.690  -6.707   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.283  -0.532   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -9.541   4.816   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -13.536   7.129   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -18.454   6.089   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19                                                            
CONECT   21   12                                                            
CONECT   22    8                                                            
CONECT   23    2   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   61                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   27   37   60                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   59                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40                                                       
CONECT   45   41   46   58                                                  
CONECT   46   45   47                                                       
CONECT   47   46   19   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   49   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58   45                                                            
CONECT   59   39                                                            
CONECT   60   36                                                            
CONECT   61   25                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₇N₉O₉

Average Mass

843.9830 Da

Monoisotopic Mass

843.42792 Da

IUPAC Name

(3S,6S,9S,12S,18S,26aS)-6-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-indol-3-yl)methyl]-9-methyl-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

Traditional Name

(3S,6S,9S,12S,18S,26aS)-6-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-isopropyl-9-methyl-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC1=O)C(C)C

InChI Identifier

InChI=1S/C43H57N9O9/c1-6-24(4)37-43(61)47-25(5)38(56)50-36(23(2)3)42(60)45-21-34(54)48-31(18-26-13-15-28(53)16-14-26)39(57)46-22-35(55)52-17-9-12-33(52)41(59)49-32(40(58)51-37)19-27-20-44-30-11-8-7-10-29(27)30/h7-8,10-11,13-16,20,23-25,31-33,36-37,44,53H,6,9,12,17-19,21-22H2,1-5H3,(H,45,60)(H,46,57)(H,47,61)(H,48,54)(H,49,59)(H,50,56)(H,51,58)/t24-,25-,31-,32-,33-,36-,37-/m0/s1

InChI Key

BKTZABVTYGETIQ-JVTLVHFISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Drymaria cordata		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Isoleucine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Indole or derivatives
Indole
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Substituted pyrrole
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	0.17	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	260.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	221.98 m³·mol⁻¹	ChemAxon
Polarizability	87.74 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for drymariamide J (NP0332784)

MOL for NP0332784 (drymariamide J)

3D MOL for NP0332784 (drymariamide J)

3D SDF for NP0332784 (drymariamide J)

3D-SDF for NP0332784 (drymariamide J)

PDB for NP0332784 (drymariamide J)

3D PDB for NP0332784 (drymariamide J)

SMILES for NP0332784 (drymariamide J)

INCHI for NP0332784 (drymariamide J)

Structure for NP0332784 (drymariamide J)

3D Structure for NP0332784 (drymariamide J)