NP-MRD: Showing NP-Card for (+)-jasplakinolide R1 (NP0035799)

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Record Information

Version

2.0

Created at

2021-06-20 19:08:40 UTC

Updated at

2021-06-30 00:07:01 UTC

NP-MRD ID

NP0035799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-jasplakinolide R1

Provided By

JEOL Database JEOL Logo

Description

(+)-jasplakinolide R1 is found in Jaspis splendens. (+)-jasplakinolide R1 was first documented in 2011 (Watts, K. R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121083D          

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M  END

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M  END


  Mrv1652306202121083D          

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M  END
> <DATABASE_ID>
NP0035799

> <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=C1C([H])=C([H])C(Br)=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44Br2N4O6/c1-19-13-20(2)15-22(4)48-32(44)18-29(24-7-10-26(43)11-8-24)41-35(46)31(42(6)36(47)23(5)39-34(45)21(3)14-19)17-28-27-12-9-25(37)16-30(27)40-33(28)38/h7-13,16,20-23,29,31,40,43H,14-15,17-18H2,1-6H3,(H,39,45)(H,41,46)/b19-13-/t20-,21-,22-,23-,29+,31+/m0/s1

> <INCHI_KEY>
DECYMRKFVIEIJT-KXANPVCDSA-N

> <FORMULA>
C36H44Br2N4O6

> <MOLECULAR_WEIGHT>
788.578

> <EXACT_MASS>
786.162761

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.85998433220826

> <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-[(2,6-dibromo-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>
5.45

> <JCHEM_LOGP>
5.811837517666666

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.509157672543598

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.48453676850031

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0422204444770298

> <JCHEM_POLAR_SURFACE_AREA>
140.82999999999998

> <JCHEM_REFRACTIVITY>
191.64380000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R,10S,13S,15Z,17R,19S)-7-[(2,6-dibromo-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
   -4.5140   -1.6922   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980   -0.7183   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -1.1594    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -0.4612    2.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0753    0.7302    2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.0875    2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.2372    2.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8802   -2.3235    3.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -0.6658    2.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -1.2252    1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -2.2341    1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -0.3882    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.9329    1.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7230   -2.1428    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069   -2.0470    2.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -3.1660    3.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635   -4.3874    2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -5.5045    3.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -4.5068    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -3.3891    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    0.0836    0.8291 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    1.0877   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    1.7580   -0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.3083   -1.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7247    2.8336   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    3.2960   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    3.7077   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    3.7346    1.1912 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    4.1185   -1.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    3.9481   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    4.2071   -3.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    3.9128   -5.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    4.2169   -6.5979 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    3.3958   -5.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1578   -4.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    3.4294   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.5323   -2.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    0.6760   -3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.1276   -2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -0.3086   -4.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -0.6442   -2.0886 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5573   -2.1408   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    0.0593   -2.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    0.4293   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    0.4038   -0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    0.9561   -1.9663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1424    0.5358   -3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    0.7041   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945   -2.0258   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778   -1.2335   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -2.5883   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610   -2.2125    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -1.1928    2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010    0.4657    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    1.6007    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    1.0429    3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    0.7525    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    0.3062    3.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -1.6753    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -3.0822    3.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -1.9054    4.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -2.8239    3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.6305    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -0.3553    3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -1.2313    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -1.0974    3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477   -3.0651    4.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -5.2743    4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -5.4684    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -3.5048    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    0.0180    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.0030   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    3.3825   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    3.1609   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    4.4752   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    4.6123   -3.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    3.1689   -6.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    2.7495   -4.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.7038   -3.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    0.0110   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    0.4111   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.5373   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -2.6896   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -2.5457   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -2.3426   -3.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    0.2506   -3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    2.0459   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908    0.7738   -3.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428    1.0779   -4.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.5286   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818    1.1680   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    1.2834   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  2  0
 36 30  2  0
 35 34  2  0
  4  3  1  0
  3  2  2  0
 39 37  1  0
 37 24  1  0
 24 22  1  0
  1  2  1  0
 36 35  1  0
 22 23  2  0
 34 32  1  0
 22 21  1  0
 32 31  2  0
 11 10  2  0
  2 48  1  0
 21 13  1  0
 48 46  1  0
 10 12  1  0
 13 12  1  0
  9 10  1  0
 46 44  1  0
 13 14  1  0
 30 29  1  0
  7  8  1  0
 29 27  1  0
  4  5  1  0
 27 26  2  0
 46 47  1  0
 24 25  1  0
  6  7  1  0
 14 15  2  0
  9  7  1  0
 15 16  1  0
 45 44  2  0
 16 17  2  0
 26 36  1  0
 17 19  1  0
 31 30  1  0
 19 20  2  0
 20 14  1  0
 26 25  1  0
 17 18  1  0
  6  4  1  0
 37 38  1  0
 44 43  1  0
 41 42  1  0
 43 41  1  0
 27 28  1  0
 41 39  1  0
 32 33  1  0
 35 78  1  0
 34 77  1  0
 31 76  1  0
 29 75  1  0
 25 73  1  0
 25 74  1  0
  4 53  1  1
  3 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48 91  1  0
 48 92  1  0
 46 87  1  6
  6 57  1  0
  6 58  1  0
  7 59  1  6
 43 86  1  0
 41 82  1  1
 24 72  1  1
 21 71  1  0
 13 65  1  6
 12 63  1  0
 12 64  1  0
  8 60  1  0
  8 61  1  0
  8 62  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
 47 88  1  0
 47 89  1  0
 47 90  1  0
 15 66  1  0
 16 67  1  0
 19 69  1  0
 20 70  1  0
 18 68  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
 42 83  1  0
 42 84  1  0
 42 85  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      -4.514  -1.692  -1.599  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.198  -0.718  -0.491  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.300  -1.159   0.783  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.129  -0.461   2.118  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.075   0.730   2.300  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.678  -0.088   2.470  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.661  -1.237   2.352  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.880  -2.324   3.401  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.350  -0.666   2.561  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.661  -1.225   1.836  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.572  -2.234   1.150  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.908  -0.388   1.986  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.047  -0.933   1.109  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.723  -2.143   1.745  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.407  -2.047   2.971  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.026  -3.166   3.535  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.963  -4.387   2.874  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.553  -5.505   3.387  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.293  -4.507   1.664  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.675  -3.389   1.100  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.063   0.084   0.829  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.063   1.088  -0.094  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.094   1.758  -0.204  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.845   1.308  -1.022  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.725   2.834  -1.274  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.296  -1.599  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.365   3.708  -0.708  0.00  0.00           C+0
HETATM   28 Br   UNK     0       0.477   3.735   1.191  0.00  0.00          Br+0
HETATM   29  N   UNK     0      -0.734   4.119  -1.399  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.532   3.948  -2.748  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.388   4.207  -3.826  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.912   3.913  -5.106  0.00  0.00           C+0
HETATM   33 Br   UNK     0      -2.036   4.217  -6.598  0.00  0.00          Br+0
HETATM   34  C   UNK     0       0.364   3.396  -5.305  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.208   3.158  -4.213  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.755   3.429  -2.906  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.971   0.532  -2.293  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.212   0.676  -3.054  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.919  -0.128  -2.927  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.918  -0.309  -4.151  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.737  -0.644  -2.089  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.557  -2.141  -2.346  0.00  0.00           C+0
HETATM   43  N   UNK     0      -0.487   0.059  -2.444  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.393   0.429  -1.484  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.095   0.404  -0.292  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.745   0.956  -1.966  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.142   0.536  -3.381  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.854   0.704  -0.908  0.00  0.00           C+0
HETATM   49  H   UNK     0      -3.595  -2.026  -2.088  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.178  -1.234  -2.339  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.027  -2.588  -1.232  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.561  -2.212   0.916  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.457  -1.193   2.870  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.101   0.466   2.020  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.776   1.601   1.710  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.091   1.043   3.350  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.345   0.753   1.850  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.646   0.306   3.496  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.723  -1.675   1.350  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.093  -3.082   3.340  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.833  -1.905   4.412  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.844  -2.824   3.272  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.650   0.631   1.680  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.186  -0.355   3.045  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.657  -1.231   0.131  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.465  -1.097   3.499  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.548  -3.065   4.481  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.975  -5.274   4.231  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.247  -5.468   1.161  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.144  -3.505   0.157  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.944   0.018   1.327  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.950   1.003  -0.486  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.056   3.382  -0.382  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.405   3.161  -2.068  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.578   4.475  -0.975  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.382   4.612  -3.671  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.721   3.169  -6.307  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.201   2.749  -4.383  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.314   1.704  -3.408  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.231   0.011  -3.922  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.065   0.411  -2.424  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.927  -0.537  -1.026  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.474  -2.690  -2.105  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.257  -2.546  -1.735  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.312  -2.343  -3.396  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.642   0.251  -3.427  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.628   2.046  -2.004  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.191   0.774  -3.588  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.543   1.078  -4.121  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.979  -0.529  -3.566  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.782   1.168  -1.270  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.571   1.283  -0.025  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1   48                                                  
CONECT    3    4    2   52                                                  
CONECT    4    3    5    6   53                                             
CONECT    5    4   54   55   56                                             
CONECT    6    7    4   57   58                                             
CONECT    7    8    6    9   59                                             
CONECT    8    7   60   61   62                                             
CONECT    9   10    7                                                       
CONECT   10   11   12    9                                                  
CONECT   11   10                                                            
CONECT   12   10   13   63   64                                             
CONECT   13   21   12   14   65                                             
CONECT   14   13   15   20                                                  
CONECT   15   14   16   66                                                  
CONECT   16   15   17   67                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   68                                                       
CONECT   19   17   20   69                                                  
CONECT   20   19   14   70                                                  
CONECT   21   22   13   71                                                  
CONECT   22   24   23   21                                                  
CONECT   23   22                                                            
CONECT   24   37   22   25   72                                             
CONECT   25   24   26   73   74                                             
CONECT   26   27   36   25                                                  
CONECT   27   29   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30   27   75                                                  
CONECT   30   36   29   31                                                  
CONECT   31   32   30   76                                                  
CONECT   32   34   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35   32   77                                                  
CONECT   35   34   36   78                                                  
CONECT   36   30   35   26                                                  
CONECT   37   39   24   38                                                  
CONECT   38   37   79   80   81                                             
CONECT   39   40   37   41                                                  
CONECT   40   39                                                            
CONECT   41   42   43   39   82                                             
CONECT   42   41   83   84   85                                             
CONECT   43   44   41   86                                                  
CONECT   44   46   45   43                                                  
CONECT   45   44                                                            
CONECT   46   48   44   47   87                                             
CONECT   47   46   88   89   90                                             
CONECT   48    2   46   91   92                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   46                                                            
CONECT   88   47                                                            
CONECT   89   47                                                            
CONECT   90   47                                                            
CONECT   91   48                                                            
CONECT   92   48                                                            
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

Not Available

Chemical Formula

C₃₆H₄₄Br₂N₄O₆

Average Mass

788.5780 Da

Monoisotopic Mass

786.16276 Da

IUPAC Name

(4R,7R,10S,13S,15Z,17R,19S)-7-[(2,6-dibromo-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-[(2,6-dibromo-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=C1C([H])=C([H])C(Br)=C2[H]

InChI Identifier

InChI=1S/C36H44Br2N4O6/c1-19-13-20(2)15-22(4)48-32(44)18-29(24-7-10-26(43)11-8-24)41-35(46)31(42(6)36(47)23(5)39-34(45)21(3)14-19)17-28-27-12-9-25(37)16-30(27)40-33(28)38/h7-13,16,20-23,29,31,40,43H,14-15,17-18H2,1-6H3,(H,39,45)(H,41,46)/b19-13-/t20-,21-,22-,23-,29+,31+/m0/s1

InChI Key

DECYMRKFVIEIJT-KXANPVCDSA-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 splendens	JEOL database	Watts, K. R., et al, J. Nat. Prod. 74, 341 (2011)

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	5.45	ALOGPS
logP	5.81	ChemAxon
logS	-5.8	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	191.64 m³·mol⁻¹	ChemAxon
Polarizability	74.86 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

65322740

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

Watts, K. R., et al. (2011). Watts, K. R., et al, J. Nat. Prod. 74, 341 (2011). J. Nat. Prod..

Showing NP-Card for (+)-jasplakinolide R1 (NP0035799)

MOL for NP0035799 ((+)-jasplakinolide R1)

3D MOL for NP0035799 ((+)-jasplakinolide R1)

3D SDF for NP0035799 ((+)-jasplakinolide R1)

3D-SDF for NP0035799 ((+)-jasplakinolide R1)

PDB for NP0035799 ((+)-jasplakinolide R1)

3D PDB for NP0035799 ((+)-jasplakinolide R1)

SMILES for NP0035799 ((+)-jasplakinolide R1)

INCHI for NP0035799 ((+)-jasplakinolide R1)

Structure for NP0035799 ((+)-jasplakinolide R1)

3D Structure for NP0035799 ((+)-jasplakinolide R1)