NP-MRD: Showing NP-Card for Lonijaposide R (NP0043921)

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Record Information

Version

1.0

Created at

2021-06-22 17:29:17 UTC

Updated at

2021-06-22 17:29:17 UTC

NP-MRD ID

NP0043921

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lonijaposide R

Description

CHEMBL3092665 belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Lonijaposide R is found in Lonicera japonica. It was first documented in 2013 (PMID: 24279769). Based on a literature review very few articles have been published on CHEMBL3092665.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119292D          

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 27 43  1  0  0  0  0
M  CHG  2  29   1  32  -1
M  END

NP0043921
     RDKit          3D

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M  CHG  2  30   1  41  -1
M  END


  Mrv1652306222119292D          

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   -7.1447   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  1  6  0  0  0
  5 10  1  1  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
  2 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 21 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 29 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  2  29   1  32  -1
M  END
> <DATABASE_ID>
NP0043921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@@H]2OC=C([C@@H](\C=C\C3=C[N+](=CC=C3)[C@H](CC3=CC=CC=C3)C([O-])=O)[C@H]2C=C)C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H33NO11/c1-2-19-20(11-10-18-9-6-12-31(14-18)22(28(38)39)13-17-7-4-3-5-8-17)21(27(36)37)16-40-29(19)42-30-26(35)25(34)24(33)23(15-32)41-30/h2-12,14,16,19-20,22-26,29-30,32-35H,1,13,15H2,(H-,36,37,38,39)/b11-10+/t19-,20+,22-,23-,24-,25+,26-,29+,30+/m1/s1

> <INCHI_KEY>
NESGKYFUGBYZKP-PPHHKDQVSA-N

> <FORMULA>
C30H33NO11

> <MOLECULAR_WEIGHT>
583.59

> <EXACT_MASS>
583.205360887

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.025690304414674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R)-1-carboxy-2-phenylethyl]-3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-2.749136459138411

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9394903640840613

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9157016532022668

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615639986

> <JCHEM_POLAR_SURFACE_AREA>
189.92

> <JCHEM_REFRACTIVITY>
158.8571999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R)-1-carboxy-2-phenylethyl]-3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043921
     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -1.9315    1.7093   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    0.6688   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.7229   -0.4730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3187   -0.8789   -0.8138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0466   -0.8820    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    0.0902    0.4018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7303    0.9953    1.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487    1.8438    1.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3722    2.2164    3.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    2.8155    3.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0835    1.5283    1.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6141    2.1800    0.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    0.0349    1.5796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0000   -0.4769    2.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -0.5965    0.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0394   -0.5782   -0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446   -2.1427   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -2.4393   -2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -2.2023   -2.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -2.4973   -3.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -2.9595   -4.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -2.2783   -3.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -1.6706   -1.1929 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3738   -0.9795   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.4690   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.8900   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    0.2738   -1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    0.8002   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    0.1456   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.0001   -0.5624 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2541   -1.7250    0.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2970   -1.3274    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092    0.1012    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    0.6326    1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234    1.9998    2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    2.8303    2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    2.2979    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    0.9496    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -1.6159   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824   -0.9885   -0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5639   -2.2599   -1.9584 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9065   -1.5007   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    2.6763   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    1.6517   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    0.8314   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -0.9828    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.1240   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    0.6083   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    2.8343    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937    1.2782    3.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    2.9070    3.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    3.6618    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536    1.9028    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0366    1.4765   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408   -0.1500    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7745   -0.3452    3.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362   -1.6613    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9352   -1.4186   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -2.8505   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -1.3895   -3.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -2.5521   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.0625   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -2.4030   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    0.8019   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    1.7093   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125    0.4740   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -2.8106    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -1.5797    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279   -1.9677    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    0.0277    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    2.3773    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    3.8963    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    2.9799    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.6023    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -2.4319    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 30 42  2  0
 23  3  1  0
 42 26  1  0
 15  6  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  1
  4 47  1  6
  6 48  1  6
  8 49  1  6
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 13 55  1  6
 14 56  1  0
 15 57  1  1
 16 58  1  0
 18 59  1  0
 22 60  1  0
 23 61  1  1
 24 62  1  0
 25 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  1
 32 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 42 75  1  0
M  CHG  2  30   1  41  -1
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  H   UNK     0      -6.668 -13.090   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -10.669  -3.080   0.000  0.00  0.00           N+1
HETATM   30  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O-1
HETATM   33  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   25                                                  
CONECT   22   21   14   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   29   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   27                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    NP0043921
HETATM    1  C1  UNL     1      -1.932   1.709  -1.076  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.350   0.669  -0.558  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.865  -0.723  -0.473  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.319  -0.879  -0.814  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.047  -0.882   0.381  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.049   0.090   0.402  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.730   0.995   1.368  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.649   1.844   1.850  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.372   2.216   3.317  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.109   2.816   3.308  1.00  0.00           O  
HETATM   11  C8  UNL     1      -7.084   1.528   1.656  1.00  0.00           C  
HETATM   12  O4  UNL     1      -7.614   2.180   0.547  1.00  0.00           O  
HETATM   13  C9  UNL     1      -7.264   0.035   1.580  1.00  0.00           C  
HETATM   14  O5  UNL     1      -7.000  -0.477   2.850  1.00  0.00           O  
HETATM   15  C10 UNL     1      -6.362  -0.597   0.552  1.00  0.00           C  
HETATM   16  O6  UNL     1      -7.039  -0.578  -0.665  1.00  0.00           O  
HETATM   17  O7  UNL     1      -3.545  -2.143  -1.469  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.768  -2.439  -2.576  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.472  -2.202  -2.462  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.606  -2.497  -3.606  1.00  0.00           C  
HETATM   21  O8  UNL     1      -1.099  -2.959  -4.651  1.00  0.00           O  
HETATM   22  O9  UNL     1       0.762  -2.278  -3.570  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.953  -1.671  -1.193  1.00  0.00           C  
HETATM   24  C15 UNL     1       0.374  -0.980  -1.397  1.00  0.00           C  
HETATM   25  C16 UNL     1       1.488  -1.469  -0.897  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.810  -0.890  -1.031  1.00  0.00           C  
HETATM   27  C18 UNL     1       3.052   0.274  -1.720  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.345   0.800  -1.830  1.00  0.00           C  
HETATM   29  C20 UNL     1       5.386   0.146  -1.241  1.00  0.00           C  
HETATM   30  N1  UNL     1       5.149  -1.000  -0.562  1.00  0.00           N1+
HETATM   31  C21 UNL     1       6.254  -1.725   0.076  1.00  0.00           C  
HETATM   32  C22 UNL     1       6.297  -1.327   1.501  1.00  0.00           C  
HETATM   33  C23 UNL     1       6.509   0.101   1.722  1.00  0.00           C  
HETATM   34  C24 UNL     1       7.735   0.633   1.977  1.00  0.00           C  
HETATM   35  C25 UNL     1       7.923   2.000   2.166  1.00  0.00           C  
HETATM   36  C26 UNL     1       6.827   2.830   2.090  1.00  0.00           C  
HETATM   37  C27 UNL     1       5.585   2.298   1.833  1.00  0.00           C  
HETATM   38  C28 UNL     1       5.403   0.950   1.648  1.00  0.00           C  
HETATM   39  C29 UNL     1       7.475  -1.616  -0.704  1.00  0.00           C  
HETATM   40  O10 UNL     1       8.482  -0.988  -0.360  1.00  0.00           O  
HETATM   41  O11 UNL     1       7.564  -2.260  -1.958  1.00  0.00           O1-
HETATM   42  C30 UNL     1       3.906  -1.501  -0.460  1.00  0.00           C  
HETATM   43  H1  UNL     1      -1.401   2.676  -1.054  1.00  0.00           H  
HETATM   44  H2  UNL     1      -2.905   1.652  -1.519  1.00  0.00           H  
HETATM   45  H3  UNL     1      -0.346   0.831  -0.125  1.00  0.00           H  
HETATM   46  H4  UNL     1      -1.723  -0.983   0.638  1.00  0.00           H  
HETATM   47  H5  UNL     1      -3.654  -0.124  -1.512  1.00  0.00           H  
HETATM   48  H6  UNL     1      -4.987   0.608  -0.578  1.00  0.00           H  
HETATM   49  H7  UNL     1      -5.482   2.834   1.317  1.00  0.00           H  
HETATM   50  H8  UNL     1      -5.294   1.278   3.873  1.00  0.00           H  
HETATM   51  H9  UNL     1      -6.157   2.907   3.679  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.084   3.662   2.808  1.00  0.00           H  
HETATM   53  H11 UNL     1      -7.654   1.903   2.538  1.00  0.00           H  
HETATM   54  H12 UNL     1      -8.037   1.476  -0.014  1.00  0.00           H  
HETATM   55  H13 UNL     1      -8.341  -0.150   1.386  1.00  0.00           H  
HETATM   56  H14 UNL     1      -7.774  -0.345   3.436  1.00  0.00           H  
HETATM   57  H15 UNL     1      -6.236  -1.661   0.822  1.00  0.00           H  
HETATM   58  H16 UNL     1      -6.935  -1.419  -1.168  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.169  -2.851  -3.514  1.00  0.00           H  
HETATM   60  H18 UNL     1       1.185  -1.389  -3.826  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.743  -2.552  -0.546  1.00  0.00           H  
HETATM   62  H20 UNL     1       0.434  -0.062  -1.962  1.00  0.00           H  
HETATM   63  H21 UNL     1       1.392  -2.403  -0.327  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.235   0.802  -2.192  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.510   1.709  -2.373  1.00  0.00           H  
HETATM   66  H24 UNL     1       6.412   0.474  -1.271  1.00  0.00           H  
HETATM   67  H25 UNL     1       5.899  -2.811   0.065  1.00  0.00           H  
HETATM   68  H26 UNL     1       5.311  -1.580   1.992  1.00  0.00           H  
HETATM   69  H27 UNL     1       7.028  -1.968   2.049  1.00  0.00           H  
HETATM   70  H28 UNL     1       8.621   0.028   2.067  1.00  0.00           H  
HETATM   71  H29 UNL     1       8.922   2.377   2.366  1.00  0.00           H  
HETATM   72  H30 UNL     1       6.999   3.896   2.242  1.00  0.00           H  
HETATM   73  H31 UNL     1       4.731   2.980   1.779  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.413   0.602   1.453  1.00  0.00           H  
HETATM   75  H33 UNL     1       3.730  -2.432   0.095  1.00  0.00           H  
CONECT    1    2    2   43   44
CONECT    2    3   45
CONECT    3    4   23   46
CONECT    4    5   17   47
CONECT    5    6
CONECT    6    7   15   48
CONECT    7    8
CONECT    8    9   11   49
CONECT    9   10   50   51
CONECT   10   52
CONECT   11   12   13   53
CONECT   12   54
CONECT   13   14   15   55
CONECT   14   56
CONECT   15   16   57
CONECT   16   58
CONECT   17   18
CONECT   18   19   19   59
CONECT   19   20   23
CONECT   20   21   21   22
CONECT   22   60
CONECT   23   24   61
CONECT   24   25   25   62
CONECT   25   26   63
CONECT   26   27   27   42
CONECT   27   28   64
CONECT   28   29   29   65
CONECT   29   30   66
CONECT   30   31   42   42
CONECT   31   32   39   67
CONECT   32   33   68   69
CONECT   33   34   34   38
CONECT   34   35   70
CONECT   35   36   36   71
CONECT   36   37   72
CONECT   37   38   38   73
CONECT   38   74
CONECT   39   40   40   41
CONECT   42   75
END

NP0043921
     RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
   -1.9315    1.7093   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    0.6688   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.7229   -0.4730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3187   -0.8789   -0.8138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0466   -0.8820    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    0.0902    0.4018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7303    0.9953    1.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487    1.8438    1.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3722    2.2164    3.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    2.8155    3.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0835    1.5283    1.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6141    2.1800    0.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    0.0349    1.5796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0000   -0.4769    2.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -0.5965    0.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0394   -0.5782   -0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446   -2.1427   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -2.4393   -2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -2.2023   -2.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -2.4973   -3.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -2.9595   -4.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -2.2783   -3.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -1.6706   -1.1929 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3738   -0.9795   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.4690   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.8900   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    0.2738   -1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    0.8002   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    0.1456   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.0001   -0.5624 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2541   -1.7250    0.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2970   -1.3274    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092    0.1012    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    0.6326    1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234    1.9998    2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    2.8303    2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    2.2979    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    0.9496    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -1.6159   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824   -0.9885   -0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5639   -2.2599   -1.9584 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9065   -1.5007   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    2.6763   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    1.6517   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    0.8314   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -0.9828    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.1240   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    0.6083   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    2.8343    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937    1.2782    3.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    2.9070    3.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    3.6618    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536    1.9028    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0366    1.4765   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408   -0.1500    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7745   -0.3452    3.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362   -1.6613    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9352   -1.4186   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -2.8505   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -1.3895   -3.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -2.5521   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.0625   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -2.4030   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    0.8019   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    1.7093   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125    0.4740   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -2.8106    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -1.5797    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279   -1.9677    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    0.0277    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    2.3773    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    3.8963    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    2.9799    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.6023    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -2.4319    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 30 42  2  0
 23  3  1  0
 42 26  1  0
 15  6  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  1
  4 47  1  6
  6 48  1  6
  8 49  1  6
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 13 55  1  6
 14 56  1  0
 15 57  1  1
 16 58  1  0
 18 59  1  0
 22 60  1  0
 23 61  1  1
 24 62  1  0
 25 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  1
 32 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 42 75  1  0
M  CHG  2  30   1  41  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₃NO₁₁

Average Mass

583.5900 Da

Monoisotopic Mass

583.20536 Da

IUPAC Name

1-[(1R)-1-carboxy-2-phenylethyl]-3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

Traditional Name

1-[(1R)-1-carboxy-2-phenylethyl]-3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@@H]2OC=C([C@@H](\C=C\C3=C[N+](=CC=C3)[C@H](CC3=CC=CC=C3)C([O-])=O)[C@H]2C=C)C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H33NO11/c1-2-19-20(11-10-18-9-6-12-31(14-18)22(28(38)39)13-17-7-4-3-5-8-17)21(27(36)37)16-40-29(19)42-30-26(35)25(34)24(33)23(15-32)41-30/h2-12,14,16,19-20,22-26,29-30,32-35H,1,13,15H2,(H-,36,37,38,39)/b11-10+/t19-,20+,22-,23-,24-,25+,26-,29+,30+/m1/s1

InChI Key

NESGKYFUGBYZKP-PPHHKDQVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Deuterium oxide, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Deuterium oxide, 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
Lonicera japonica	Linigton's dataset	24279769

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
3-phenylpropanoic-acid
O-glycosyl compound
Glycosyl compound
Secoiridoid-skeleton
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aromatic monoterpenoid
Monoterpenoid
Monocyclic monoterpenoid
Oxane
Monocyclic benzene moiety
Pyridine
Pyridinium
Benzenoid
Monosaccharide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous ester
Carboxylic acid salt
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organopnictogen compound
Organic salt
Organic zwitterion
Primary alcohol
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.3	ALOGPS
logP	-2.7	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.92 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	158.86 m³·mol⁻¹	ChemAxon
Polarizability	59.03 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31129881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76309955

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu Y, Zhu C, Wang S, Song W, Yang Y, Shi J: Homosecoiridoid alkaloids with amino acid units from the flower buds of Lonicera japonica. J Nat Prod. 2013 Dec 27;76(12):2226-33. doi: 10.1021/np4005773. Epub 2013 Nov 26. [PubMed:24279769 ]

Showing NP-Card for Lonijaposide R (NP0043921)

MOL for NP0043921 (Lonijaposide R)

3D MOL for NP0043921 (Lonijaposide R)

3D SDF for NP0043921 (Lonijaposide R)

3D-SDF for NP0043921 (Lonijaposide R)

PDB for NP0043921 (Lonijaposide R)

3D PDB for NP0043921 (Lonijaposide R)

SMILES for NP0043921 (Lonijaposide R)

INCHI for NP0043921 (Lonijaposide R)

Structure for NP0043921 (Lonijaposide R)

3D Structure for NP0043921 (Lonijaposide R)