NP-MRD: Showing NP-Card for 15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid (NP0210438)

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Record Information

Version

2.0

Created at

2022-09-05 08:14:46 UTC

Updated at

2022-09-05 08:14:47 UTC

NP-MRD ID

NP0210438

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid

Description

SCHEMBL12628874 belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position. SCHEMBL12628874 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521592D          

 62 62  0  0  0  0            999 V2000
   -1.3688    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    5.5200    0.0000 C   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
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  4 55  1  0  0  0  0
 55 56  2  0  0  0  0
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 57 59  1  0  0  0  0
  8 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
M  END

     RDKit          3D

136136  0  0  0  0  0  0  0  0999 V2000
   15.2322    0.1778   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5389    0.7708   -1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3604    0.6233    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003   -0.3406    0.9365 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3990    1.4559    0.8824 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6755    0.9717    2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7001   -0.1196    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    0.1166    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0078    0.3384   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8492    0.5808   -1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8663   -0.5761   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -0.2263   -2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893    1.0146   -2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    1.2823   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    1.2477    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    1.6868    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    0.9578    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.6106    0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.8716   -1.8572   -0.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4981   -3.1898   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089   -3.9137   -1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0001   -3.1033   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115   -1.0777    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4857   -0.2034    0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7465    1.0126   -0.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.2881    2.4250    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1384    1.8314    2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0210438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H74N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)51-33(25(6)52)38(59)47-28(21-29(42)54)35(56)46-24(5)40(61)62-26(7)34(39(60)50-31)48-30(55)20-27(53)18-16-14-12-10-8-9-11-13-15-17-19-45-41(43)44/h22-28,31-34,52-53H,8-21H2,1-7H3,(H2,42,54)(H,46,56)(H,47,59)(H,48,55)(H,49,57)(H,50,60)(H,51,58)(H4,43,44,45)

> <INCHI_KEY>
ZQMLIVBQFXSJNR-UHFFFAOYSA-N

> <FORMULA>
C41H74N10O11

> <MOLECULAR_WEIGHT>
883.102

> <EXACT_MASS>
882.553853243

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.1207561716457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-carbamimidamido-N-[6-(carbamoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-3-hydroxypentadecanamide

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
-1.4596895851398812

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.92508964404927

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.617335342697114

> <JCHEM_PKA_STRONGEST_BASIC>
11.21428804494163

> <JCHEM_POLAR_SURFACE_AREA>
346.34999999999997

> <JCHEM_REFRACTIVITY>
236.3649000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-carbamimidamido-N-[6-(carbamoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-3-hydroxypentadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.555   8.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.130   8.778   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.922  10.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.088   7.835   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.564   9.300   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.104   9.300   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.009  10.546   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.580   7.835   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668   5.390   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      28.007   5.390   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      30.675   5.390   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      29.341   3.080   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      -1.334   5.390   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.684   7.671   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.239   2.604   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.797   8.778   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.222   8.195   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.589  10.304   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   55                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   60                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   12   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54    4   56                                                  
CONECT   56   55                                                            
CONECT   57   53   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60    8   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₇₄N₁₀O₁₁

Average Mass

883.1020 Da

Monoisotopic Mass

882.55385 Da

IUPAC Name

15-carbamimidamido-N-[6-(carbamoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-3-hydroxypentadecanamide

Traditional Name

15-carbamimidamido-N-[6-(carbamoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-3-hydroxypentadecanamide

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)O

InChI Identifier

InChI=1S/C41H74N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)51-33(25(6)52)38(59)47-28(21-29(42)54)35(56)46-24(5)40(61)62-26(7)34(39(60)50-31)48-30(55)20-27(53)18-16-14-12-10-8-9-11-13-15-17-19-45-41(43)44/h22-28,31-34,52-53H,8-21H2,1-7H3,(H2,42,54)(H,46,56)(H,47,59)(H,48,55)(H,49,57)(H,50,60)(H,51,58)(H4,43,44,45)

InChI Key

ZQMLIVBQFXSJNR-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavanones

Alternative Parents

Substituents

3'-prenylated flavanone
6-prenylated flavanone
3'-prenylated flavan
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Coumaronochromene
Isoflavonoid
Isoflavan
Chromone
Chromane
Benzopyran
1-benzopyran
Coumaran
Furopyran
Aryl alkyl ketone
Aryl ketone
Phenol
Ketal
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Tetrahydrofuran
Furan
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen 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	0.97	ALOGPS
logP	-1.5	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	11.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	346.35 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	236.36 m³·mol⁻¹	ChemAxon
Polarizability	96.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

58991930

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid (NP0210438)

MOL for NP0210438 (15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid)

3D MOL for NP0210438 (15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid)

3D SDF for NP0210438 (15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid)

3D-SDF for NP0210438 (15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid)

PDB for NP0210438 (15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid)

3D PDB for NP0210438 (15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid)

SMILES for NP0210438 (15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid)

INCHI for NP0210438 (15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid)

Structure for NP0210438 (15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid)

3D Structure for NP0210438 (15-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid)