NP-MRD: Showing NP-Card for paliurine H (NP0031735)

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Record Information

Version

2.0

Created at

2021-06-19 22:44:07 UTC

Updated at

2021-06-30 00:00:30 UTC

NP-MRD ID

NP0031735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

paliurine H

Provided By

JEOL Database JEOL Logo

Description

paliurine H is found in Paliurus ramossisimus. paliurine H was first documented in 2001 (Lee, S. -S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100443D          

 95 97  0  0  0  0            999 V2000
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    2.3691   -1.0277    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100443D          

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M  END
> <DATABASE_ID>
NP0031735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])[C@]2([H])OC3=C([H])C([H])=C(OC([H])([H])[H])C(=C3[H])\C([H])=C([H])/N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H51N5O6/c1-9-20(5)27-31(40)35-15-13-22-18-23(11-12-25(22)43-8)44-26-14-16-38(29(26)32(41)36-27)33(42)28(21(6)10-2)37-30(39)24(34-7)17-19(3)4/h11-13,15,18-21,24,26-29,34H,9-10,14,16-17H2,1-8H3,(H,35,40)(H,36,41)(H,37,39)/b15-13-/t20-,21-,24-,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
OYQIFZWXPYLCEX-HRDFSVODSA-N

> <FORMULA>
C33H51N5O6

> <MOLECULAR_WEIGHT>
613.8

> <EXACT_MASS>
613.383934382

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.25191838770196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,3S)-1-[(3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-4-methyl-2-(methylamino)pentanamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.0152993373333317

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.277898680505102

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.025069381895458

> <JCHEM_PKA_STRONGEST_BASIC>
8.78793380139844

> <JCHEM_POLAR_SURFACE_AREA>
138.10000000000002

> <JCHEM_REFRACTIVITY>
167.88260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,3S)-1-[(3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-4-methyl-2-(methylamino)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
   -3.5417   -1.5923    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -2.3225    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -1.3746    0.1916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5238   -0.5642   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -2.1411    0.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3217   -1.2176    0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -1.0277    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.3506    0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -1.6599    2.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8502   -3.1598    2.1735 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3302   -3.6926    3.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.9414    3.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -1.6300    3.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.5281    3.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -0.6657    4.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    0.8902    3.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0650    1.7743    3.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792    2.2617    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    2.0397    0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    3.1049    2.1566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0684    2.1494    2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    2.8119    2.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5493    1.7583    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    3.5060    3.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    4.1304    1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    5.2184    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.3843    4.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8650    2.6371    3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    1.6327    5.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    1.9290    6.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -3.4220    2.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962   -3.4791    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -2.6934    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550   -2.5968   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120   -3.2444   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -3.1338   -3.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -2.2300   -3.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -4.0555   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -4.2531   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -4.5900   -2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -4.2583   -2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -3.3199   -1.5738 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -3.0847   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -3.6926   -1.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981   -0.9765    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -2.3155    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -0.9521    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -2.9823    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -2.9670   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.6557    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    0.0940   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    0.0763   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -1.2126   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -2.8009    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.6337   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -1.1114    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -3.6551    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -4.7788    3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -3.4486    4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -3.4083    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -2.8711    4.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.8594    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    1.8184    4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    3.5850    3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    1.6170    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    1.3742    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    3.5612    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765    1.2797    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    0.9771    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5423    2.2142    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    2.8129    4.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279    3.9005    3.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249    4.3512    3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    3.6718    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    5.9535    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    5.7345    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    4.8714    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    0.6042    4.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    2.4627    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    2.9123    4.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    3.4936    3.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    2.4656    5.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.7475    5.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.1401    6.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    1.9879    7.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    2.8847    6.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145   -2.1158    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9997   -1.9597   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -2.2315   -4.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388   -2.5557   -3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -1.2083   -3.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -4.9432    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -5.3036   -3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -4.7353   -3.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -2.7434   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  9  1  0
 39 38  2  0
  7  6  1  0
  6  5  1  0
 43  5  1  0
  5  3  1  0
 35 36  1  0
  3  4  1  0
 43 44  2  0
  3  2  1  0
 33 32  2  0
  2  1  1  0
 36 37  1  0
 13 14  1  0
 32 39  1  0
 14 16  1  0
 38 35  1  0
 14 15  2  0
 38 40  1  0
 16 17  1  0
 32 31  1  0
 16 27  1  0
 27 29  1  0
  8  7  2  0
 27 28  1  0
 31 10  1  0
 17 18  1  0
  7  9  1  0
 18 20  1  0
  9 10  1  0
 18 19  2  0
 40 41  2  0
 20 21  1  0
 35 34  2  0
 21 22  1  0
 41 42  1  0
 23 22  1  0
 34 33  1  0
 20 25  1  0
 42 43  1  0
 25 26  1  0
 10 11  1  0
 29 30  1  0
 11 12  1  0
 22 24  1  0
 33 87  1  0
 34 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 40 93  1  0
 41 94  1  0
 42 95  1  0
  5 54  1  1
 39 92  1  0
  9 56  1  1
 10 57  1  6
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
  6 55  1  0
  3 50  1  1
  4 51  1  0
  4 52  1  0
  4 53  1  0
  2 48  1  0
  2 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 16 62  1  6
 17 63  1  0
 27 78  1  1
 29 82  1  0
 29 83  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 20 64  1  1
 21 65  1  0
 21 66  1  0
 22 67  1  6
 23 68  1  0
 23 69  1  0
 23 70  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 24 71  1  0
 24 72  1  0
 24 73  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      -3.542  -1.592   1.122  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.306  -2.322   0.614  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.163  -1.375   0.192  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.524  -0.564  -1.059  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.170  -2.141   0.034  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.322  -1.218   0.022  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.369  -1.028   0.865  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.305  -0.351   0.425  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.491  -1.660   2.263  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.850  -3.160   2.174  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.330  -3.693   3.509  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.021  -2.941   3.680  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.281  -1.630   3.104  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.593  -0.528   3.570  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.395  -0.666   4.301  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.097   0.890   3.207  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.065   1.774   3.164  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.579   2.262   1.985  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.071   2.040   0.887  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.864   3.105   2.157  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.068   2.149   2.079  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.452   2.812   2.238  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.549   1.758   2.063  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.613   3.506   3.591  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.948   4.130   1.095  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.003   5.218   1.319  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.182   1.384   4.197  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.865   2.637   3.631  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.638   1.633   5.621  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.727   1.929   6.644  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.259  -3.422   2.074  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.696  -3.479   0.775  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.781  -2.693   0.410  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.155  -2.597  -0.939  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.412  -3.244  -1.935  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.639  -3.134  -3.282  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.654  -2.230  -3.699  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.333  -4.056  -1.553  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.062  -4.253  -0.188  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.347  -4.590  -2.517  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.043  -4.258  -2.462  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.574  -3.320  -1.574  0.00  0.00           N+0
HETATM   43  C   UNK     0       0.259  -3.085  -1.213  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.695  -3.693  -1.686  0.00  0.00           O+0
HETATM   45  H   UNK     0      -3.998  -0.977   0.342  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.293  -2.316   1.455  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.294  -0.952   1.973  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.954  -2.982   1.416  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.602  -2.967  -0.221  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.024  -0.656   1.010  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.377   0.094  -0.867  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.694   0.076  -1.372  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.788  -1.213  -1.900  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.296  -2.801   0.893  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.405  -0.634  -0.807  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.276  -1.111   2.798  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.269  -3.655   1.391  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.199  -4.779   3.506  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.031  -3.449   4.317  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.210  -3.408   3.112  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.721  -2.871   4.730  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.526   0.859   2.207  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.636   1.818   4.001  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.842   3.585   3.142  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.040   1.617   1.119  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.954   1.374   2.849  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.587   3.561   1.448  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.476   1.280   1.081  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.476   0.977   2.828  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.542   2.214   2.138  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.424   2.813   4.417  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.628   3.901   3.706  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.925   4.351   3.689  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.706   3.672   0.211  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.102   5.954   0.514  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.214   5.734   2.261  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.035   4.871   1.327  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.950   0.604   4.272  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.211   2.463   2.606  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.744   2.912   4.221  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.183   3.494   3.618  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.925   2.466   5.619  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.093   0.748   5.967  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.486   1.140   6.650  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.292   1.988   7.647  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.220   2.885   6.443  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.314  -2.116   1.161  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.000  -1.960  -1.180  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.673  -2.232  -4.793  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.639  -2.556  -3.349  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.434  -1.208  -3.372  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.271  -4.943   0.096  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.718  -5.304  -3.246  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.304  -4.735  -3.103  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.265  -2.743  -1.104  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1   48   49                                             
CONECT    3    5    4    2   50                                             
CONECT    4    3   51   52   53                                             
CONECT    5    6   43    3   54                                             
CONECT    6    7    5   55                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9   13    7   10   56                                             
CONECT   10   31    9   11   57                                             
CONECT   11   10   12   58   59                                             
CONECT   12   13   11   60   61                                             
CONECT   13   12    9   14                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27   62                                             
CONECT   17   16   18   63                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25   64                                             
CONECT   21   20   22   65   66                                             
CONECT   22   21   23   24   67                                             
CONECT   23   22   68   69   70                                             
CONECT   24   22   71   72   73                                             
CONECT   25   20   26   74                                                  
CONECT   26   25   75   76   77                                             
CONECT   27   16   29   28   78                                             
CONECT   28   27   79   80   81                                             
CONECT   29   27   30   82   83                                             
CONECT   30   29   84   85   86                                             
CONECT   31   32   10                                                       
CONECT   32   33   39   31                                                  
CONECT   33   32   34   87                                                  
CONECT   34   35   33   88                                                  
CONECT   35   36   38   34                                                  
CONECT   36   35   37                                                       
CONECT   37   36   89   90   91                                             
CONECT   38   39   35   40                                                  
CONECT   39   38   32   92                                                  
CONECT   40   38   41   93                                                  
CONECT   41   40   42   94                                                  
CONECT   42   41   43   95                                                  
CONECT   43    5   44   42                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  194    0
END

RDKit          3D

95 97  0  0  0  0  0  0  0  0999 V2000
   -3.5417   -1.5923    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -2.3225    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -1.3746    0.1916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5238   -0.5642   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -2.1411    0.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3217   -1.2176    0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -1.0277    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.3506    0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -1.6599    2.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8502   -3.1598    2.1735 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3302   -3.6926    3.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.9414    3.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -1.6300    3.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.5281    3.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -0.6657    4.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    0.8902    3.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8643    3.1049    2.1566 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4517    2.8119    2.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5493    1.7583    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    3.5060    3.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    4.1304    1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    5.2184    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    1.3843    4.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8650    2.6371    3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    1.6327    5.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6962   -3.4791    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -2.6934    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550   -2.5968   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120   -3.2444   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3473   -4.5900   -2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6954   -3.6926   -1.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2933   -2.3155    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -0.9521    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -2.9823    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0
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 21 66  1  0
 22 67  1  6
 23 68  1  0
 23 69  1  0
 23 70  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₁N₅O₆

Average Mass

613.8000 Da

Monoisotopic Mass

613.38393 Da

IUPAC Name

(2S)-N-[(2S,3S)-1-[(3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-4-methyl-2-(methylamino)pentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])[C@]2([H])OC3=C([H])C([H])=C(OC([H])([H])[H])C(=C3[H])\C([H])=C([H])/N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H51N5O6/c1-9-20(5)27-31(40)35-15-13-22-18-23(11-12-25(22)43-8)44-26-14-16-38(29(26)32(41)36-27)33(42)28(21(6)10-2)37-30(39)24(34-7)17-19(3)4/h11-13,15,18-21,24,26-29,34H,9-10,14,16-17H2,1-8H3,(H,35,40)(H,36,41)(H,37,39)/b15-13-/t20-,21-,24-,26-,27-,28-,29-/m0/s1

InChI Key

OYQIFZWXPYLCEX-HRDFSVODSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Paliurus ramossisimus	JEOL database	Lee, S. -S., et al, Phytochemistry 58, 1271 (2001)

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	3	ALOGPS
logP	3.02	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.03	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.1 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	167.88 m³·mol⁻¹	ChemAxon
Polarizability	67.25 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Lee, S. -S., et al. (2001). Lee, S. -S., et al, Phytochemistry 58, 1271 (2001) . Phytochem..

Showing NP-Card for paliurine H (NP0031735)

MOL for NP0031735 (paliurine H)

3D MOL for NP0031735 (paliurine H)

3D SDF for NP0031735 (paliurine H)

3D-SDF for NP0031735 (paliurine H)

PDB for NP0031735 (paliurine H)

3D PDB for NP0031735 (paliurine H)

SMILES for NP0031735 (paliurine H)

INCHI for NP0031735 (paliurine H)

Structure for NP0031735 (paliurine H)

3D Structure for NP0031735 (paliurine H)