NP-MRD: Showing NP-Card for jaspamide (NP0036671)

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Record Information

Version

2.0

Created at

2021-06-20 19:46:58 UTC

Updated at

2021-06-30 00:08:26 UTC

NP-MRD ID

NP0036671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

jaspamide

Provided By

JEOL Database JEOL Logo

Description

Jasplakinolide, also known as jaspamide, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. jaspamide is found in Jaspis splendans, Jaspis splendens and Pipestela candelabra. jaspamide was first documented in 2021 (PMID: 34105487). Based on a literature review a small amount of articles have been published on jasplakinolide (PMID: 33979555) (PMID: 33858321) (PMID: 33724728) (PMID: 33637797).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121463D          

 92 95  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121463D          

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M  END
> <DATABASE_ID>
NP0036671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(Br)N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15-/t21-,22-,23-,24-,30+,31+/m0/s1

> <INCHI_KEY>
GQWYWHOHRVVHAP-GUIBWOCASA-N

> <FORMULA>
C36H45BrN4O6

> <MOLECULAR_WEIGHT>
709.682

> <EXACT_MASS>
708.252248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.11486371653858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.043084892333333

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.61591020970139

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.48464463323432

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0422204444750292

> <JCHEM_POLAR_SURFACE_AREA>
140.82999999999998

> <JCHEM_REFRACTIVITY>
184.02100000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
   -1.6611   -5.3744    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -4.1503    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -3.3202    2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -2.0538    2.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9355   -2.3241    2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -0.9231    3.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.3603    3.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0309    1.3757    3.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.9196    1.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    1.8236    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    2.1266    2.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    2.4511    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.5269   -0.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0405    1.0744   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    1.9924    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    1.5545    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    0.1951    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512   -0.2766    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6427   -0.7298    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -0.2931   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    2.2106   -1.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.3892   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    3.2218   -3.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    1.5358   -2.9442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7544    2.4990   -2.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    1.8094   -2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.3726   -3.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    1.5422   -5.5438 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    0.7718   -3.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604    0.8445   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    0.3968   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.6103    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    1.2510    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    1.6934   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    1.4895   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8209    1.1353   -5.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -0.7263   -4.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.4054   -5.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -1.4082   -2.7033 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1243   -1.8656   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -2.5399   -2.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -3.2311   -2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -4.0942   -2.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -2.9754   -0.5799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2965   -3.0681   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -4.0175    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -6.2827    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -5.3631    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -5.4405    3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -3.5788    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -1.7609    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.1907    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -1.4722    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -2.5236    3.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -0.6718    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -1.2972    4.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.1177    3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    1.6844    3.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    0.9605    4.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    2.2865    4.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    2.7336    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    3.4002    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    0.6413   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    3.0612    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    2.2846    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4168    0.4745    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.7898    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -1.0390   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    2.7655   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    0.9552   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    3.0732   -3.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    3.2501   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    0.3569   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359   -0.1018   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969    0.2740    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    1.4170    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    2.2053    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.1154   -5.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    0.4850   -6.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    1.2204   -5.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.7296   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -2.0725   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -2.7780   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -1.1068   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271   -2.8197   -3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -1.9657   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -4.0911   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -2.7392    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -2.4366   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -3.8135   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -5.0040   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
 32 33  2  0
 45 46  1  0
 31 32  1  0
  2  1  1  0
 33 34  1  0
  4  5  1  0
 43 42  1  0
 34 35  2  0
  4  6  1  0
 35 26  1  0
  6  7  1  0
 26 27  2  0
  7  9  1  0
 40 38  1  0
  9 10  1  0
 40 42  1  0
 10 11  2  0
 12 13  1  0
 10 12  1  0
 22 24  1  0
  7  8  1  0
 22 21  1  0
 38 39  2  0
 21 13  1  0
 40 41  1  0
 27 29  1  0
 22 23  2  0
 29 30  1  0
 13 14  1  0
 44 43  2  0
 14 15  2  0
 30 31  2  0
 15 16  1  0
 43 45  1  0
 16 17  2  0
 27 28  1  0
 17 19  1  0
 45 47  1  0
 19 20  2  0
 20 14  1  0
 30 35  1  0
 17 18  1  0
 24 25  1  0
 47  2  1  0
 24 36  1  0
 36 38  1  0
 26 25  1  0
 36 37  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 29 74  1  0
 25 72  1  0
 25 73  1  0
 40 82  1  1
 24 71  1  1
 42 86  1  0
 13 64  1  6
 21 70  1  0
 45 87  1  6
 47 91  1  0
 47 92  1  0
  3 51  1  0
  4 52  1  6
 46 88  1  0
 46 89  1  0
 46 90  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  1
 12 62  1  0
 12 63  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 15 65  1  0
 16 66  1  0
 19 68  1  0
 20 69  1  0
 18 67  1  0
 37 79  1  0
 37 80  1  0
 37 81  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.661  -5.374   2.059  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.940  -4.150   1.545  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.330  -3.320   2.413  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.456  -2.054   2.136  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.936  -2.324   2.411  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.131  -0.923   3.011  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.707   0.360   3.120  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.031   1.376   3.998  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.915   0.920   1.808  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.933   1.824   1.729  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.686   2.127   2.645  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.995   2.451   0.366  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.638   1.527  -0.668  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.040   1.074  -0.293  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.046   1.992   0.060  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.329   1.555   0.401  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.615   0.195   0.385  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.851  -0.277   0.711  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.643  -0.730   0.031  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.361  -0.293  -0.308  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.693   2.211  -1.962  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.747   2.389  -2.925  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.994   3.222  -3.802  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.458   1.536  -2.944  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.754   2.499  -2.945  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.070   1.809  -2.711  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.980   1.373  -3.652  0.00  0.00           C+0
HETATM   28 Br   UNK     0      -2.879   1.542  -5.544  0.00  0.00          Br+0
HETATM   29  N   UNK     0      -4.027   0.772  -3.021  0.00  0.00           N+0
HETATM   30  C   UNK     0      -3.860   0.845  -1.661  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.694   0.397  -0.630  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.271   0.610   0.683  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.066   1.251   0.949  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.244   1.693  -0.094  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.644   1.490  -1.431  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.438   0.600  -4.108  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.821   1.135  -5.417  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.013  -0.726  -4.070  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.100  -1.405  -5.098  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.229  -1.408  -2.703  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.124  -1.866  -2.172  0.00  0.00           C+0
HETATM   42  N   UNK     0      -1.126  -2.540  -2.928  0.00  0.00           N+0
HETATM   43  C   UNK     0      -1.931  -3.231  -2.083  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.670  -4.094  -2.562  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.875  -2.975  -0.580  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.297  -3.068  -0.020  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.921  -4.018   0.037  0.00  0.00           C+0
HETATM   48  H   UNK     0      -1.192  -6.283   1.667  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.710  -5.363   1.750  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.643  -5.441   3.152  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.388  -3.579   3.473  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.355  -1.761   1.087  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.289  -3.191   1.840  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.555  -1.472   2.114  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.118  -2.524   3.473  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.120  -0.672   2.603  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.303  -1.297   4.030  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.669   0.118   3.586  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.973   1.684   3.534  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.247   0.961   4.987  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.560   2.287   4.136  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.979   2.734   0.065  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.538   3.400   0.456  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.005   0.641  -0.771  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.844   3.061   0.081  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.084   2.285   0.676  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.417   0.475   0.955  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.882  -1.790   0.020  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.619  -1.039  -0.580  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.523   2.765  -2.146  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.415   0.955  -2.026  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.797   3.073  -3.878  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.614   3.250  -2.156  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.820   0.357  -3.490  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.636  -0.102  -0.836  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.897   0.274   1.507  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.765   1.417   1.980  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.317   2.205   0.138  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.365   2.115  -5.574  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.512   0.485  -6.239  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.911   1.220  -5.451  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.723  -0.730  -2.010  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.078  -2.072  -1.103  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.463  -2.778  -2.676  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.897  -1.107  -2.326  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.227  -2.820  -3.903  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.504  -1.966  -0.384  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.685  -4.091  -0.073  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.334  -2.739   1.023  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.981  -2.437  -0.594  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.108  -3.813  -0.281  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.132  -5.004  -0.401  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1   47                                                  
CONECT    3    2    4   51                                                  
CONECT    4    3    5    6   52                                             
CONECT    5    4   53   54   55                                             
CONECT    6    4    7   56   57                                             
CONECT    7    6    9    8   58                                             
CONECT    8    7   59   60   61                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   13   10   62   63                                             
CONECT   13   12   21   14   64                                             
CONECT   14   13   15   20                                                  
CONECT   15   14   16   65                                                  
CONECT   16   15   17   66                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   67                                                       
CONECT   19   17   20   68                                                  
CONECT   20   19   14   69                                                  
CONECT   21   22   13   70                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25   36   71                                             
CONECT   25   24   26   72   73                                             
CONECT   26   35   27   25                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30   74                                                  
CONECT   30   29   31   35                                                  
CONECT   31   32   30   75                                                  
CONECT   32   33   31   76                                                  
CONECT   33   32   34   77                                                  
CONECT   34   33   35   78                                                  
CONECT   35   34   26   30                                                  
CONECT   36   24   38   37                                                  
CONECT   37   36   79   80   81                                             
CONECT   38   40   39   36                                                  
CONECT   39   38                                                            
CONECT   40   38   42   41   82                                             
CONECT   41   40   83   84   85                                             
CONECT   42   43   40   86                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   46   43   47   87                                             
CONECT   46   45   88   89   90                                             
CONECT   47   45    2   91   92                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   47                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

RDKit          3D

92 95  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
Jaspamide	MeSH

Chemical Formula

C₃₆H₄₅BrN₄O₆

Average Mass

709.6820 Da

Monoisotopic Mass

708.25225 Da

IUPAC Name

(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

Traditional Name

(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(Br)N([H])C2=C([H])C([H])=C([H])C([H])=C12

InChI Identifier

InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15-/t21-,22-,23-,24-,30+,31+/m0/s1

InChI Key

GQWYWHOHRVVHAP-GUIBWOCASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Jaspis splendans	-	KNApSAcK
Jaspis splendens	-	KNApSAcK
Pipestela candelabra	JEOL database	Sorres, J., et al, J. Nat. Prod. 75, 759 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Macrolide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organobromide
Organohalogen compound
Organic oxide
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	4.49	ALOGPS
logP	5.04	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	184.02 m³·mol⁻¹	ChemAxon
Polarizability	71.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

21430692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25241877

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng B, Yan R, Zhang SQ, Yang MN, Dai KS: [The Role of Zyxin in Regulating Platelet Cytoskeleton Distribution]. Zhongguo Shi Yan Xue Ye Xue Za Zhi. 2021 Jun;29(3):876-880. doi: 10.19746/j.cnki.issn.1009-2137.2021.03.035. [PubMed:34105487 ]
Zhou K, Xia Y, Yang M, Xiao W, Zhao L, Hu R, Shoaib KM, Yan R, Dai K: Actin polymerization regulates glycoprotein Ibalpha shedding. Platelets. 2021 May 12:1-9. doi: 10.1080/09537104.2021.1922882. [PubMed:33979555 ]
Sun B, Qu R, Fan T, Yang Y, Jiang X, Khan AU, Zhou Z, Zhang J, Wei K, Ouyang J, Dai J: Actin polymerization state regulates osteogenic differentiation in human adipose-derived stem cells. Cell Mol Biol Lett. 2021 Apr 15;26(1):15. doi: 10.1186/s11658-021-00259-8. [PubMed:33858321 ]
Antmen E, Demirci U, Hasirci V: Micropatterned Surfaces Expose the Coupling between Actin Cytoskeleton-Lamin/Nesprin and Nuclear Deformability of Breast Cancer Cells with Different Malignancies. Adv Biol (Weinh). 2021 Jan;5(1):e2000048. doi: 10.1002/adbi.202000048. Epub 2020 Dec 23. [PubMed:33724728 ]
Kepser LJ, Khudayberdiev S, Hinojosa LS, Macchi C, Ruscica M, Marcello E, Culmsee C, Grosse R, Rust MB: Cyclase-associated protein 2 (CAP2) controls MRTF-A localization and SRF activity in mouse embryonic fibroblasts. Sci Rep. 2021 Feb 26;11(1):4789. doi: 10.1038/s41598-021-84213-w. [PubMed:33637797 ]
Sorres, J., et al. (2012). Sorres, J., et al, J. Nat. Prod. 75, 759 (2012). J. Nat. Prod..

Showing NP-Card for jaspamide (NP0036671)

MOL for NP0036671 (jaspamide)

3D MOL for NP0036671 (jaspamide)

3D SDF for NP0036671 (jaspamide)

3D-SDF for NP0036671 (jaspamide)

PDB for NP0036671 (jaspamide)

3D PDB for NP0036671 (jaspamide)

SMILES for NP0036671 (jaspamide)

INCHI for NP0036671 (jaspamide)

Structure for NP0036671 (jaspamide)

3D Structure for NP0036671 (jaspamide)