NP-MRD: Showing NP-Card for Gwanacinnamycin (NP0351480)

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Record Information

Version

2.0

Created at

2025-08-22 11:48:47 UTC

Updated at

2025-10-08 03:35:42 UTC

NP-MRD ID

NP0351480

Natural Product DOI

https://doi.org/10.57994/4527

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gwanacinnamycin

Description

Based on a literature review very few articles have been published on Gwanacinnamycin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02262304592D          

 91 95  0  0  1  0            999 V2000
    1.5937    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0346    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    1.7082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8358    2.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    2.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6371    2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0377    3.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8197    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3645    1.4859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094    0.1314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1273    0.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3069   -1.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9062   -1.2839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1242   -1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1658    2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
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  9 10  1  1  0  0  0
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M  END


  Mrv2104 02262304592D          

 91 95  0  0  1  0            999 V2000
    1.5937    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    0.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2554   -0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4189   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8003   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0182   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3100    0.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7652    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3838    2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2203    3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1658    2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4383    3.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743    3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295    3.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    3.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    3.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    4.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    2.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  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  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 30 40  2  0  0  0  0
 28 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 27 48  2  0  0  0  0
 25 49  1  6  0  0  0
 24 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  0  0  0  0
 51 61  2  0  0  0  0
 23 62  2  0  0  0  0
 21 63  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 64 69  1  0  0  0  0
 20 70  2  0  0  0  0
 18 71  1  1  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 17 75  2  0  0  0  0
 15 76  1  1  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 14 79  2  0  0  0  0
 12 80  1  6  0  0  0
 11 81  2  0  0  0  0
  9 82  1  6  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
  8 87  2  0  0  0  0
  5 88  2  0  0  0  0
  4 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
  3 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351480

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)\C=C\C2=CC=CC=C2C)[C@H](C)OC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C64H88N14O13/c1-36(2)32-46-59(86)77-53(37(3)4)61(88)70-39(6)55(82)71-45(27-28-50(65)79)56(83)69-35-52(81)78-31-17-25-49(78)60(87)72-44(24-16-30-68-64(66)67)57(84)75-48(34-42-21-12-9-13-22-42)63(90)91-40(7)54(76-51(80)29-26-43-23-15-14-18-38(43)5)62(89)74-47(58(85)73-46)33-41-19-10-8-11-20-41/h8-15,18-23,26,29,36-37,39-40,44-49,53-54H,16-17,24-25,27-28,30-35H2,1-7H3,(H2,65,79)(H,69,83)(H,70,88)(H,71,82)(H,72,87)(H,73,85)(H,74,89)(H,75,84)(H,76,80)(H,77,86)(H4,66,67,68)/b29-26+/t39-,40-,44-,45?,46+,47-,48?,49-,53?,54?/m0/s1

> <INCHI_KEY>
DRIQEXYHXYWOMI-MZYOPWRMSA-N

> <FORMULA>
C64H88N14O13

> <MOLECULAR_WEIGHT>
1261.493

> <EXACT_MASS>
1260.66552895

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
132.10761229248826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(3S,6R,9S,10S,13S,16R,19S,22S,25R,33aS)-6,13-dibenzyl-3-(3-carbamimidamidopropyl)-25-(2-carbamoylethyl)-9,22-dimethyl-16-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29-decaoxo-19-(propan-2-yl)-dotriacontahydropyrrolo[2,1-i]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-10-yl]-3-(2-methylphenyl)prop-2-enamide

> <JCHEM_LOGP>
-0.2796278837508132

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.02784292999335

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.352778175871013

> <JCHEM_PKA_STRONGEST_BASIC>
11.741254142429131

> <JCHEM_POLAR_SURFACE_AREA>
413.49999999999994

> <JCHEM_REFRACTIVITY>
344.68619999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(3S,6R,9S,10S,13S,16R,19S,22S,25R,33aS)-6,13-dibenzyl-3-(3-carbamimidamidopropyl)-25-(2-carbamoylethyl)-19-isopropyl-9,22-dimethyl-16-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29-decaoxo-docosahydropyrrolo[2,1-i]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-10-yl]-3-(2-methylphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-23         0                                  
HETATM    1  O   UNK     0       2.975   0.584   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.693  -0.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.457   0.647   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.947   2.107   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.487   2.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.798   3.151   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.258   2.660   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.412   3.679   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.872   3.189   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.027   4.208   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.487   3.717   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.641   4.736   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.101   4.245   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.256   5.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.716   4.774   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      16.870   5.793   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      18.330   5.302   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.635   3.793   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      17.480   2.774   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      17.786   1.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.631   0.245   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      15.171   0.736   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      14.016  -0.283   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.557   0.207   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.402  -0.811   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.942  -0.321   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.787  -1.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.328  -0.849   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.173  -1.868   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.713  -1.378   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.558  -2.397   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.099  -1.906   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.918  -3.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.385  -3.943   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.744  -5.343   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -0.789  -5.489   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.429  -6.889   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -0.537  -8.144   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -2.962  -7.035   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       4.408   0.132   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.633  -2.359   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.478  -3.378   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.783  -4.887   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.628  -5.906   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.168  -5.416   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.863  -3.906   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.018  -2.887   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.092  -2.849   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.707  -2.321   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      12.862  -1.302   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      14.321  -1.793   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.626  -3.302   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.472  -4.321   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.777  -5.830   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.237  -6.321   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.542  -7.830   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.387  -8.849   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.927  -8.359   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.622  -6.849   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.162  -6.359   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      15.854  -1.647   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.150  -1.325   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      16.936  -1.264   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.396  -1.755   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.550  -0.736   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      21.010  -1.226   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.315  -2.736   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      20.161  -3.755   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      18.701  -3.264   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      19.245   0.774   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      20.095   3.302   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      21.250   4.321   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      20.945   5.831   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      22.709   3.830   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      19.485   6.321   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      15.411   6.283   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      16.565   7.302   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      13.951   6.774   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      13.122   6.306   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      11.336   6.245   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      10.792   2.208   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       7.567   4.698   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       8.722   5.717   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       8.417   7.226   0.000  0.00  0.00           C+0
HETATM   85  N   UNK     0       9.571   8.245   0.000  0.00  0.00           N+0
HETATM   86  O   UNK     0       6.957   7.717   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       6.107   5.189   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       3.418   0.865   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      -0.290   3.025   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -1.545   2.132   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -1.083   0.663   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   91                                                  
CONECT    4    3    5   89                                                  
CONECT    5    4    6   88                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   87                                                  
CONECT    9    8   10   82                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   81                                                  
CONECT   12   11   13   80                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   79                                                  
CONECT   15   14   16   76                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   75                                                  
CONECT   18   17   19   71                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   70                                                  
CONECT   21   20   22   63                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   62                                                  
CONECT   24   23   25   50                                                  
CONECT   25   24   26   49                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   48                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31    2                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   30                                                            
CONECT   41   28   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   27                                                            
CONECT   49   25                                                            
CONECT   50   24   51                                                       
CONECT   51   50   52   61                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54   60                                                  
CONECT   60   59                                                            
CONECT   61   51                                                            
CONECT   62   23                                                            
CONECT   63   21   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   64                                                       
CONECT   70   20                                                            
CONECT   71   18   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   17                                                            
CONECT   76   15   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   14                                                            
CONECT   80   12                                                            
CONECT   81   11                                                            
CONECT   82    9   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87    8                                                            
CONECT   88    5                                                            
CONECT   89    4   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90    3                                                       
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₄H₈₈N₁₄O₁₃

Average Mass

1261.4930 Da

Monoisotopic Mass

1260.66553 Da

IUPAC Name

(2E)-N-[(3S,6R,9S,10S,13S,16R,19S,22S,25R,33aS)-6,13-dibenzyl-3-(3-carbamimidamidopropyl)-25-(2-carbamoylethyl)-9,22-dimethyl-16-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29-decaoxo-19-(propan-2-yl)-dotriacontahydropyrrolo[2,1-i]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-10-yl]-3-(2-methylphenyl)prop-2-enamide

Traditional Name

(2E)-N-[(3S,6R,9S,10S,13S,16R,19S,22S,25R,33aS)-6,13-dibenzyl-3-(3-carbamimidamidopropyl)-25-(2-carbamoylethyl)-19-isopropyl-9,22-dimethyl-16-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29-decaoxo-docosahydropyrrolo[2,1-i]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-10-yl]-3-(2-methylphenyl)prop-2-enamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)\C=C\C2=CC=CC=C2C)[C@H](C)OC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC1=O)C(C)C

InChI Identifier

InChI=1S/C64H88N14O13/c1-36(2)32-46-59(86)77-53(37(3)4)61(88)70-39(6)55(82)71-45(27-28-50(65)79)56(83)69-35-52(81)78-31-17-25-49(78)60(87)72-44(24-16-30-68-64(66)67)57(84)75-48(34-42-21-12-9-13-22-42)63(90)91-40(7)54(76-51(80)29-26-43-23-15-14-18-38(43)5)62(89)74-47(58(85)73-46)33-41-19-10-8-11-20-41/h8-15,18-23,26,29,36-37,39-40,44-49,53-54H,16-17,24-25,27-28,30-35H2,1-7H3,(H2,65,79)(H,69,83)(H,70,88)(H,71,82)(H,72,87)(H,73,85)(H,74,89)(H,75,84)(H,76,80)(H,77,86)(H4,66,67,68)/b29-26+/t39-,40-,44-,45?,46+,47-,48?,49-,53?,54?/m0/s1

InChI Key

DRIQEXYHXYWOMI-MZYOPWRMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	Not Available	Natural Products Research Institute, College of Pharmacy, Seoul National University	Sangwook Kang	2025-08-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	Not Available	Natural Products Research Institute, College of Pharmacy, Seoul National University	Sangwook Kang	2025-08-22	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Natural Products Research Institute, College of Pharmacy, Seoul National University	Sangwook Kang	2025-08-22	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	Not Available	Natural Products Research Institute, College of Pharmacy, Seoul National University	Sangwook Kang	2025-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)	Not Available	Natural Products Research Institute, College of Pharmacy, Seoul National University	Sangwook Kang	2025-08-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	Not Available	Natural Products Research Institute, College of Pharmacy, Seoul National University	Sangwook Kang	2025-08-22	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Natural Products Research Institute, College of Pharmacy, Seoul National University	Sangwook Kang	2025-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)	Not Available	Natural Products Research Institute, College of Pharmacy, Seoul National University	Sangwook Kang	2025-08-22	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kitasatospora sp. GA02		Not Available

Chemical Taxonomy

Classification

Not classified

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	-0.28	ChemAxon
pKa (Strongest Acidic)	11.35	ChemAxon
pKa (Strongest Basic)	11.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	413.5 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	344.69 m³·mol⁻¹	ChemAxon
Polarizability	132.11 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Gwanacinnamycin (NP0351480)

MOL for NP0351480 (Gwanacinnamycin)

3D MOL for NP0351480 (Gwanacinnamycin)

3D SDF for NP0351480 (Gwanacinnamycin)

3D-SDF for NP0351480 (Gwanacinnamycin)

PDB for NP0351480 (Gwanacinnamycin)

3D PDB for NP0351480 (Gwanacinnamycin)

SMILES for NP0351480 (Gwanacinnamycin)

INCHI for NP0351480 (Gwanacinnamycin)

Structure for NP0351480 (Gwanacinnamycin)

3D Structure for NP0351480 (Gwanacinnamycin)