NP-MRD: Showing NP-Card for drymariamide B (NP0332776)

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Record Information

Version

2.0

Created at

2024-04-20 00:16:06 UTC

Updated at

2024-09-03 04:20:16 UTC

NP-MRD ID

NP0332776

Natural Product DOI

https://doi.org/10.57994/2047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

drymariamide B

Description

Drymariamide B 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 B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022302522D          

 55 60  0  0  1  0            999 V2000
    1.9565    3.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    2.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    3.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    4.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    2.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    1.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9097    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159    0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    1.3657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    2.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8126    2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    3.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    4.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    5.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    1.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618    0.5343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7611    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206   -0.1628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.5906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8455   -2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184   -2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8772   -3.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -3.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -1.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -0.7256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2233   -0.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280   -0.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    1.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    2.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    1.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 32 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
 43 44  1  0  0  0  0
 45 44  1  0  0  0  0
 45 46  1  6  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 44 50  2  0  0  0  0
 41 51  2  0  0  0  0
 31 52  2  0  0  0  0
 25 53  2  0  0  0  0
 14 54  2  0  0  0  0
  8 55  2  0  0  0  0
M  END


  Mrv2104 01022302522D          

 55 60  0  0  1  0            999 V2000
    1.9565    3.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    2.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    3.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    4.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    2.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    1.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9097    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159    0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    1.3657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    2.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8126    2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    3.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    4.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    5.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    1.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618    0.5343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7611    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206   -0.1628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.5906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8455   -2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184   -2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8772   -3.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -3.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -1.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -0.7256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2233   -0.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280   -0.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    1.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    2.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    1.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 32 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
 43 44  1  0  0  0  0
 45 44  1  0  0  0  0
 45 46  1  6  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 44 50  2  0  0  0  0
 41 51  2  0  0  0  0
 31 52  2  0  0  0  0
 25 53  2  0  0  0  0
 14 54  2  0  0  0  0
  8 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C(C=CC=C1)C(=O)C[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H45N7O8/c41-28-11-5-4-10-27(28)34(49)22-31-40(55)46-18-6-12-32(46)37(52)42-23-35(50)43-30(21-24-8-2-1-3-9-24)39(54)47-19-7-13-33(47)38(53)44-29(36(51)45-31)20-25-14-16-26(48)17-15-25/h1-5,8-11,14-17,29-33,48H,6-7,12-13,18-23,41H2,(H,42,52)(H,43,50)(H,44,53)(H,45,51)/t29-,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
ULHPLJONQBIOSU-ZTTXAYQISA-N

> <FORMULA>
C40H45N7O8

> <MOLECULAR_WEIGHT>
751.841

> <EXACT_MASS>
751.332961437

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
77.38265417760643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15S,21S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15-benzyl-6-[(4-hydroxyphenyl)methyl]-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

> <JCHEM_LOGP>
0.7000415276666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.545881479898481

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.455108008079307

> <JCHEM_PKA_STRONGEST_BASIC>
2.4431250930183928

> <JCHEM_POLAR_SURFACE_AREA>
220.33999999999997

> <JCHEM_REFRACTIVITY>
200.44050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15S,21S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15-benzyl-6-[(4-hydroxyphenyl)methyl]-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

> <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  N   UNK     0       3.652   6.641   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.113   6.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.290   5.403   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.249   5.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.964   6.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.140   8.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.398   8.068   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.005   4.039   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.544   3.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.259   2.612   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.565   1.727   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.896   1.373   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.797   2.549   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.621   3.851   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.160   3.788   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.983   5.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.268   6.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.730   6.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.015   7.880   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.838   9.181   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.123  10.545   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.377   9.118   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.092   7.754   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.875   2.424   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.414   2.361   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.129   0.997   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.621   0.616   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.719  -0.921   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.418  -1.074   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.305  -0.304   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      11.020  -1.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.196  -2.969   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.912  -4.333   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.450  -4.396   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.274  -3.094   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.813  -3.157   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.528  -4.521   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.704  -5.822   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.165  -5.760   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       8.658  -2.906   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       7.834  -4.208   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.295  -4.145   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       5.580  -2.781   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       4.042  -2.718   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.326  -1.354   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       4.150  -0.053   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.167   1.132   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.736   0.564   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.834  -0.973   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.218  -4.020   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.549  -5.571   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.559  -1.730   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      11.237   3.662   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.906   5.214   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.181   2.737   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    3    9   55                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   54                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   15   25                                                       
CONECT   25   24   26   53                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   26   29   31                                                  
CONECT   31   30   32   52                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   32   41                                                       
CONECT   41   40   42   51                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   11   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45                                                       
CONECT   50   44                                                            
CONECT   51   41                                                            
CONECT   52   31                                                            
CONECT   53   25                                                            
CONECT   54   14                                                            
CONECT   55    8                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₅N₇O₈

Average Mass

751.8410 Da

Monoisotopic Mass

751.33296 Da

IUPAC Name

(3S,6S,9S,15S,21S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15-benzyl-6-[(4-hydroxyphenyl)methyl]-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

Traditional Name

(3S,6S,9S,15S,21S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15-benzyl-6-[(4-hydroxyphenyl)methyl]-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

CAS Registry Number

Not Available

SMILES

NC1=C(C=CC=C1)C(=O)C[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C40H45N7O8/c41-28-11-5-4-10-27(28)34(49)22-31-40(55)46-18-6-12-32(46)37(52)42-23-35(50)43-30(21-24-8-2-1-3-9-24)39(54)47-19-7-13-33(47)38(53)44-29(36(51)45-31)20-25-14-16-26(48)17-15-25/h1-5,8-11,14-17,29-33,48H,6-7,12-13,18-23,41H2,(H,42,52)(H,43,50)(H,44,53)(H,45,51)/t29-,30-,31-,32-,33-/m0/s1

InChI Key

ULHPLJONQBIOSU-ZTTXAYQISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, 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 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
Alkyl-phenylketone
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Phenylketone
Aryl alkyl ketone
Aryl ketone
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Vinylogous amide
Alpha,beta-unsaturated ketone
Tertiary carboxylic acid amide
Pyrrolidine
Enone
Acryloyl-group
Lactam
Ketone
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
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	0.7	ChemAxon
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	2.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.34 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	200.44 m³·mol⁻¹	ChemAxon
Polarizability	77.38 Å³	ChemAxon
Number of Rings	6	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 B (NP0332776)

MOL for NP0332776 (drymariamide B)

3D MOL for NP0332776 (drymariamide B)

3D SDF for NP0332776 (drymariamide B)

3D-SDF for NP0332776 (drymariamide B)

PDB for NP0332776 (drymariamide B)

3D PDB for NP0332776 (drymariamide B)

SMILES for NP0332776 (drymariamide B)

INCHI for NP0332776 (drymariamide B)

Structure for NP0332776 (drymariamide B)

3D Structure for NP0332776 (drymariamide B)