NP-MRD: Showing NP-Card for n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine (NP0287177)

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Record Information

Version

2.0

Created at

2022-09-09 16:07:12 UTC

Updated at

2022-09-09 16:07:12 UTC

NP-MRD ID

NP0287177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine

Description

N-{2-[(1R,6R,7R,8S,9S,15S,16S,17S)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]Octadeca-4,10,13-trien-16-yl]ethyl}guanidine belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine is found in Phorbas tenacior. Based on a literature review very few articles have been published on N-{2-[(1R,6R,7R,8S,9S,15S,16S,17S)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]Octadeca-4,10,13-trien-16-yl]ethyl}guanidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092218072D          

 51 55  0  0  1  0            999 V2000
   -2.1948    1.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    2.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    0.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5271   -2.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1171   -1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    0.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9917    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886    0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719    0.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 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
 33 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  1  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
 18 44  1  0  0  0  0
 44 45  1  1  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

     RDKit          3D

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   -1.9876    0.4258    2.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    0.3840    1.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1345   -0.9932    0.6385 C   0  0  1  0  0  0  0  0  0  0  0  0
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 18 19  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 20 38  1  0
 38 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 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
 13 11  1  0
 11 12  2  0
 11  9  1  0
 26 28  1  0
 53 47  1  0
 45 39  1  0
 46 19  1  0
  4 54  1  0
  4 55  1  0
  2  1  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
 10 63  1  0
 30 76  1  6
 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
 29 75  1  0
 13 64  1  6
 14 65  1  0
 15 66  1  0
 15 67  1  0
 17 68  1  0
 19 69  1  6
 20 70  1  6
 23 71  1  0
 24 72  1  0
 24 73  1  0
 27 74  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


  Mrv1652309092218072D          

 51 55  0  0  1  0            999 V2000
   -2.1948    1.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    2.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    0.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5271   -2.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1171   -1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    0.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2693   -3.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -2.6029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3160   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -4.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -5.2268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -6.1829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6218   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187   -2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -4.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719   -4.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -3.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6218   -0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886    0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719    0.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 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
 33 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  1  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
 18 44  1  0  0  0  0
 44 45  1  1  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>
NP0287177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCC[C@]1(O)[C@@H](CCNC(N)=N)[C@]2(O)[C@@H](NCC(O)=N[C@H]3[C@@H](N=C(O)CN=C2O)[C@@H]([C@@H]3C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N10O8/c34-30(35)38-12-1-11-32(50)20(10-13-39-31(36)37)33(51)27(28(32)48)40-14-21(46)42-25-23(16-2-6-18(44)7-3-16)24(17-4-8-19(45)9-5-17)26(25)43-22(47)15-41-29(33)49/h2-9,20,23-27,40,44-45,50-51H,1,10-15H2,(H,41,49)(H,42,46)(H,43,47)(H4,34,35,38)(H4,36,37,39)/t20-,23+,24-,25-,26+,27+,32+,33+/m1/s1

> <INCHI_KEY>
QFZWTRIATPJVAF-ROVJCKOLSA-N

> <FORMULA>
C33H44N10O8

> <MOLECULAR_WEIGHT>
708.777

> <EXACT_MASS>
708.334358417

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
74.20062299071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(1R,6R,7R,8S,9S,15S,16S,17S)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0^{6,9}]octadeca-4,10,13-trien-16-yl]ethyl}guanidine

> <JCHEM_LOGP>
-6.774245075644056

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
2.473579257655497

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.795366963127258

> <JCHEM_PKA_STRONGEST_BASIC>
15.004206614837067

> <JCHEM_POLAR_SURFACE_AREA>
331.59

> <JCHEM_REFRACTIVITY>
203.86089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(1R,6R,7R,8S,9S,15S,16S,17S)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0^{6,9}]octadeca-4,10,13-trien-16-yl]ethyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  N   UNK     0      -4.097   2.015   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.632   2.491   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.312   3.998   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -1.488   1.461   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.808  -0.046   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.664  -1.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.984  -2.582   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.161  -3.613   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.984  -4.643   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.066  -2.367   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.590  -0.902   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.952  -1.938   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.428  -0.473   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.968  -0.473   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.873   0.773   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       6.444  -1.938   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.531  -5.153   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.865  -7.463   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.864  -6.693   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.198  -4.383   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.369  -5.914   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.066  -4.859   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.590  -6.323   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.620  -7.468   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.144  -8.932   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.175 -10.077   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.681  -9.757   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       1.699 -11.541   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       9.405  -4.383   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.494  -5.472   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.982  -5.073   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.071  -6.162   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.672  -7.650   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.761  -8.739   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.184  -8.048   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.096  -6.959   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.405  -2.843   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.494  -1.754   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.096  -0.266   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.184   0.823   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.672   0.424   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.761   1.513   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.071  -1.064   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.982  -2.152   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   29                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   12   28   29                                             
CONECT   28   27                                                            
CONECT   29   27    8   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   19   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   18   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

Traditional Name

CAS Registry Number

Not Available

SMILES

NC(=N)NCCC[C@]1(O)[C@@H](CCNC(N)=N)[C@]2(O)[C@@H](NCC(O)=N[C@H]3[C@@H](N=C(O)CN=C2O)[C@@H]([C@@H]3C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C1=O

InChI Identifier

InChI=1S/C33H44N10O8/c34-30(35)38-12-1-11-32(50)20(10-13-39-31(36)37)33(51)27(28(32)48)40-14-21(46)42-25-23(16-2-6-18(44)7-3-16)24(17-4-8-19(45)9-5-17)26(25)43-22(47)15-41-29(33)49/h2-9,20,23-27,40,44-45,50-51H,1,10-15H2,(H,41,49)(H,42,46)(H,43,47)(H4,34,35,38)(H4,36,37,39)/t20-,23+,24-,25-,26+,27+,32+,33+/m1/s1

InChI Key

QFZWTRIATPJVAF-ROVJCKOLSA-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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Acyloin
Cyclic carboximidic acid
Tertiary alcohol
Cyclic alcohol
Ketone
Guanidine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Secondary amine
Polyol
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Amine
Alcohol
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	-6.8	ChemAxon
pKa (Strongest Acidic)	-4.8	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	331.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	203.86 m³·mol⁻¹	ChemAxon
Polarizability	74.2 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

162817184

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-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine (NP0287177)

MOL for NP0287177 (n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine)

3D MOL for NP0287177 (n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine)

3D SDF for NP0287177 (n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine)

3D-SDF for NP0287177 (n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine)

PDB for NP0287177 (n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine)

3D PDB for NP0287177 (n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine)

SMILES for NP0287177 (n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine)

INCHI for NP0287177 (n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine)

Structure for NP0287177 (n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine)

3D Structure for NP0287177 (n-{2-[(1r,6r,7r,8s,9s,15s,16s,17s)-17-(3-carbamimidamidopropyl)-4,11,14,15,17-pentahydroxy-7,8-bis(4-hydroxyphenyl)-18-oxo-2,5,10,13-tetraazatricyclo[13.3.0.0⁶,⁹]octadeca-4,10,13-trien-16-yl]ethyl}guanidine)