NP-MRD: Showing NP-Card for n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine (NP0244189)

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Record Information

Version

2.0

Created at

2022-09-07 04:55:19 UTC

Updated at

2022-09-07 04:55:19 UTC

NP-MRD ID

NP0244189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine

Description

N-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]Heptadeca-3,9,12-trien-15-yl]ethyl}guanidine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine is found in Phorbas tenacior. Based on a literature review very few articles have been published on N-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]Heptadeca-3,9,12-trien-15-yl]ethyl}guanidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206552D          

 51 55  0  0  0  0            999 V2000
    5.4361   -2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -1.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -1.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526   -0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -1.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078   -2.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788   -2.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6069    0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1142    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679    1.8889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4491    0.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2890    1.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643    1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    0.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182    0.8489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5447    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8520    1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    3.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
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 28 30  2  0  0  0  0
 30 31  1  4  0  0  0
 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
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 45 46  2  0  0  0  0
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 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
M  END

     RDKit          3D

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   -2.2210    0.1301    2.1489 N   0  0  0  0  0  0  0  0  0  0  0  0
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 52 53  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 21 23  1  0
 53 47  1  0
 45 39  1  0
 13 28  1  0
 46 18  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 23 70  1  1
 27 74  1  0
 29 75  1  0
 30 76  1  1
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 35 82  1  0
 35 83  1  0
 36 37  1  0
 10 63  1  0
  8 61  1  0
  8 62  1  0
  7 59  1  0
  7 60  1  0
  6 57  1  0
  6 58  1  0
  5 56  1  0
  4 54  1  0
  4 55  1  0
  2  1  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 18 67  1  6
 19 68  1  6
 22 69  1  0
 38 84  1  1
 46 90  1  1
 48 91  1  0
 49 92  1  0
 51 93  1  0
 52 94  1  0
 53 95  1  0
 40 85  1  0
 41 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
M  END


  Mrv1652309072206552D          

 51 55  0  0  0  0            999 V2000
    5.4361   -2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -1.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -1.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526   -0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -1.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078   -2.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788   -2.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6069    0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6931    1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4468    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679    1.8889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4491    0.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2890    1.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643    1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    0.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182    0.8489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.7203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -1.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    3.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 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
 28 30  2  0  0  0  0
 30 31  1  4  0  0  0
 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
 36 44  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1N=C(O)C2(O)C(CCNC(N)=N)C(O)(CCCNC(N)=N)C(=O)N2CC(O)=NC2C(N=C1O)C(C2C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N10O8/c1-16-27(47)42-26-24(18-5-9-20(45)10-6-18)23(17-3-7-19(44)8-4-17)25(26)41-22(46)15-43-29(49)32(50,12-2-13-38-30(34)35)21(11-14-39-31(36)37)33(43,51)28(48)40-16/h3-10,16,21,23-26,44-45,50-51H,2,11-15H2,1H3,(H,40,48)(H,41,46)(H,42,47)(H4,34,35,38)(H4,36,37,39)

> <INCHI_KEY>
RDPGOTJTKJICGL-UHFFFAOYSA-N

> <FORMULA>
C33H44N10O8

> <MOLECULAR_WEIGHT>
708.777

> <EXACT_MASS>
708.334358417

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.98802981718167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0^{5,8}]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine

> <JCHEM_LOGP>
-5.933052628954162

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
1.5912557709958581

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.1048030884586

> <JCHEM_PKA_STRONGEST_BASIC>
15.004173176692817

> <JCHEM_POLAR_SURFACE_AREA>
322.80000000000007

> <JCHEM_REFRACTIVITY>
203.61829999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0^{5,8}]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.147  -4.833   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.827  -3.327   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.972  -2.296   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      12.478  -1.976   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.508  -3.120   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.954  -0.511   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.098  -1.542   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.361   0.115   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.694  -0.655   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.694  -2.195   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      14.361  -2.965   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      14.361  -4.505   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.694  -5.275   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      13.027  -5.275   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      14.200   1.647   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.740   1.647   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.360   3.178   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.767   3.805   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.013   2.899   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      18.420   3.526   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      19.666   2.621   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      19.505   1.089   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      21.073   3.247   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.693   1.967   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.067   3.374   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      11.923   0.633   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      11.603   2.139   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.138   2.615   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.818   4.122   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       8.994   1.585   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       7.488   1.264   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.012  -0.200   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.042  -1.345   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       8.363  -2.851   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.218  -3.881   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.547   0.276   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.175  -0.424   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.094  -1.962   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.722  -2.661   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.431  -1.822   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.059  -2.521   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.511  -0.284   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.883   0.415   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.023   1.740   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.324   3.112   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.786   3.193   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.087   4.565   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.925   5.857   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.226   7.229   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.463   5.776   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.162   4.404   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   26                                             
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8   16   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   15   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    6   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33    2   35                                                  
CONECT   35   34                                                            
CONECT   36   32   37   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37                                                       
CONECT   44   36   31   45                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄N₁₀O₈

Average Mass

708.7770 Da

Monoisotopic Mass

708.33436 Da

IUPAC Name

N-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0^{5,8}]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine

Traditional Name

N-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0^{5,8}]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine

CAS Registry Number

Not Available

SMILES

CC1N=C(O)C2(O)C(CCNC(N)=N)C(O)(CCCNC(N)=N)C(=O)N2CC(O)=NC2C(N=C1O)C(C2C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C33H44N10O8/c1-16-27(47)42-26-24(18-5-9-20(45)10-6-18)23(17-3-7-19(44)8-4-17)25(26)41-22(46)15-43-29(49)32(50,12-2-13-38-30(34)35)21(11-14-39-31(36)37)33(43,51)28(48)40-16/h3-10,16,21,23-26,44-45,50-51H,2,11-15H2,1H3,(H,40,48)(H,41,46)(H,42,47)(H4,34,35,38)(H4,36,37,39)

InChI Key

RDPGOTJTKJICGL-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
Anchinoe tenacior	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
Stilbene
Delta amino acid or derivatives
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Pyrrolidone
2-pyrrolidone
Pyrrolidine
Tertiary carboxylic acid amide
Tertiary alcohol
Carboxamide group
Guanidine
Lactam
Secondary carboxylic acid amide
Alkanolamine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Carboximidamide
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Imine
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-5.9	ChemAxon
pKa (Strongest Acidic)	-5.1	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	322.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	203.62 m³·mol⁻¹	ChemAxon
Polarizability	73.99 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

73835700

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine (NP0244189)

MOL for NP0244189 (n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine)

3D MOL for NP0244189 (n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine)

3D SDF for NP0244189 (n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine)

3D-SDF for NP0244189 (n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine)

PDB for NP0244189 (n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine)

3D PDB for NP0244189 (n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine)

SMILES for NP0244189 (n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine)

INCHI for NP0244189 (n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine)

Structure for NP0244189 (n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine)

3D Structure for NP0244189 (n-{2-[16-(3-carbamimidamidopropyl)-3,10,13,14,16-pentahydroxy-6,7-bis(4-hydroxyphenyl)-11-methyl-17-oxo-1,4,9,12-tetraazatricyclo[12.3.0.0⁵,⁸]heptadeca-3,9,12-trien-15-yl]ethyl}guanidine)