NP-MRD: Showing NP-Card for 11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione (NP0158234)

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Record Information

Version

2.0

Created at

2022-09-02 15:47:24 UTC

Updated at

2022-09-02 15:47:24 UTC

NP-MRD ID

NP0158234

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione

Description

11,14,17,20,23,26-Hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]Triaconta-10,13,16,19,22,25-hexaene-2,8-dione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione is found in Pseudostellaria heterophylla. 11,14,17,20,23,26-Hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]Triaconta-10,13,16,19,22,25-hexaene-2,8-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520352D          

 56 59  0  0  0  0            999 V2000
    5.2010   -3.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -3.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -1.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -1.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    1.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    2.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    1.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    2.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    3.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    5.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    2.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    3.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    3.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    5.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    6.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    5.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    2.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    0.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -0.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -2.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -3.0780    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
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 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
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   -4.5903    1.2588   -1.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    1.4558    0.6923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4334    1.2578    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141    1.8335    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657    3.1260    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0011    3.6215   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6069    2.8333   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1332    1.0574   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1251    4.6957    1.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    3.1195    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6237    3.8871    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8822   -0.3038    2.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8889   -1.2193   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5900    3.1735   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231520352D          

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 35 36  2  0  0  0  0
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 49 50  2  0  0  0  0
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 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0158234

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)CNC(=O)C(CO)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56N8O10/c1-21(2)15-25-34(52)44-28(20-47)33(51)40-18-31(49)39-19-32(50)41-26(17-23-9-11-24(48)12-10-23)35(53)43-27(16-22(3)4)37(55)46-14-6-8-30(46)38(56)45-13-5-7-29(45)36(54)42-25/h9-12,21-22,25-30,47-48H,5-8,13-20H2,1-4H3,(H,39,49)(H,40,51)(H,41,50)(H,42,54)(H,43,53)(H,44,52)

> <INCHI_KEY>
GWFKESLZYSHOCR-UHFFFAOYSA-N

> <FORMULA>
C38H56N8O10

> <MOLECULAR_WEIGHT>
784.912

> <EXACT_MASS>
784.411940035

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
81.03868149714434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-2,8,11,14,17,20,23,26-octone

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-2.0702779160000016

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.476663920297943

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498565256907003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443939391361575

> <JCHEM_POLAR_SURFACE_AREA>
255.67999999999995

> <JCHEM_REFRACTIVITY>
200.2604000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-2,8,11,14,17,20,23,26-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       9.709  -7.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.515  -6.171   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.075  -6.719   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.760  -4.651   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.567  -3.678   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.812  -2.158   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.345  -2.002   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.246  -3.250   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.975  -0.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.441  -0.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.446   1.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.751   2.506   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.074   0.652   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.047   1.846   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.569   2.082   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.500   3.285   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.203   4.655   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.118   5.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.336   4.898   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.979   3.531   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.823   5.063   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.732   6.306   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.418   5.694   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.262   7.226   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.511   8.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.355   9.659   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.916   7.496   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.170   4.792   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.976   5.765   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.222   7.286   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.536   5.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.343   6.191   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.588   7.711   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.395   8.684   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.640  10.204   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.080  10.752   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.325  12.272   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.273   9.779   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.028   8.259   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.291   3.698   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.759   3.542   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.143   4.790   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.128   2.137   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       1.029   0.888   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       0.056  -0.306   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.464  -0.060   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.604  -1.745   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       2.124  -1.991   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       2.280  -3.523   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.031  -4.424   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.685  -4.154   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.841  -5.686   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.592  -6.587   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0       4.934  -3.252   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       6.127  -4.225   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.882  -5.746   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40   31   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55                                                       
CONECT   55   54    5   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₆N₈O₁₀

Average Mass

784.9120 Da

Monoisotopic Mass

784.41194 Da

IUPAC Name

21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-2,8,11,14,17,20,23,26-octone

Traditional Name

21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-2,8,11,14,17,20,23,26-octone

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)CNC(=O)C(CO)NC1=O

InChI Identifier

InChI=1S/C38H56N8O10/c1-21(2)15-25-34(52)44-28(20-47)33(51)40-18-31(49)39-19-32(50)41-26(17-23-9-11-24(48)12-10-23)35(53)43-27(16-22(3)4)37(55)46-14-6-8-30(46)38(56)45-13-5-7-29(45)36(54)42-25/h9-12,21-22,25-30,47-48H,5-8,13-20H2,1-4H3,(H,39,49)(H,40,51)(H,41,50)(H,42,54)(H,43,53)(H,44,52)

InChI Key

GWFKESLZYSHOCR-UHFFFAOYSA-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
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
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	0.14	ALOGPS
logP	-2.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	200.26 m³·mol⁻¹	ChemAxon
Polarizability	81.04 Å³	ChemAxon
Number of Rings	4	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

73826615

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione (NP0158234)

MOL for NP0158234 (11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione)

3D MOL for NP0158234 (11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione)

3D SDF for NP0158234 (11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione)

3D-SDF for NP0158234 (11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione)

PDB for NP0158234 (11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione)

3D PDB for NP0158234 (11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione)

SMILES for NP0158234 (11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione)

INCHI for NP0158234 (11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione)

Structure for NP0158234 (11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione)

3D Structure for NP0158234 (11,14,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9,24-bis(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaene-2,8-dione)