NP-MRD: Showing NP-Card for {[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid (NP0317733)

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Record Information

Version

1.0

Created at

2022-09-11 17:46:33 UTC

Updated at

2022-09-11 17:46:33 UTC

NP-MRD ID

NP0317733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid

Description

AC1NBL8Z belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. AC1NBL8Z is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501142D          

 29 31  0  0  0  0            999 V2000
   -3.2624    0.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5624   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    0.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    3.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    3.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    2.3242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    2.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    0.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.4781    3.1822    0.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    1.9765    0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7300    1.4697    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.2667    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.2986    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -0.8359    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -2.0793    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -3.2269    1.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -2.1456    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -0.9766    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    1.0433   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -0.0863   -0.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    1.3743   -0.9363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.4920   -1.6823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7991    0.9974   -3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    2.0549   -3.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.3583   -4.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.4528   -1.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9517   -0.0518    0.3324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8051   -0.8607    0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -0.7138    0.8886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3480   -0.5448    2.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -2.1719    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -2.2295   -0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -1.0002   -1.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3572   -0.2654    0.0638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5614   -0.6879    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -0.3145   -1.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    0.5882   -2.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    3.8988   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    3.5458    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    2.2924   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    2.2674    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    1.2091    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941    1.2719    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819   -0.7723    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496   -3.5488    2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -3.1320    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226   -1.1210    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    2.3192   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -0.5144   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -0.5480   -4.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    1.5199   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    0.8490    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -0.7596    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.2372    2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -2.5612    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -2.7556    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -1.0961   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.8297   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250    0.0260    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484    0.1786   -3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
 10  4  1  0
 28 18  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  6
 18 43  1  1
 19 44  1  1
 20 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 25 49  1  6
 26 50  1  6
 27 51  1  0
 29 52  1  0
 17 42  1  0
M  END


  Mrv1533004261501142D          

 29 31  0  0  0  0            999 V2000
   -3.2624    0.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5624   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    0.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    3.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    3.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    2.3242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    2.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    0.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(=O)NC(C1C(O)C2(O)COC(C2O)N1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)

> <INCHI_KEY>
JOBDOAKLPNMGKV-UHFFFAOYSA-N

> <FORMULA>
C17H23N3O9

> <MOLECULAR_WEIGHT>
413.383

> <EXACT_MASS>
413.143429333

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.139912157906835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-2-{2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl}acetic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-5.103058627514053

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.516232474124786

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.187348412530161

> <JCHEM_PKA_STRONGEST_BASIC>
8.0205108046867

> <JCHEM_POLAR_SURFACE_AREA>
206.04

> <JCHEM_REFRACTIVITY>
93.42539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-amino-3-(4-hydroxyphenyl)propanamido]({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  N   UNK     0      -6.090   1.732   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -5.320   0.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.090  -0.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.630  -0.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.400  -2.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.940  -2.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.710  -0.935   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.250  -0.935   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.940   0.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.400   0.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.780   0.399   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.010  -0.935   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -3.010   1.732   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.470   1.732   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.700   3.066   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.836   2.951   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.399   1.517   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.883   4.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.355   3.626   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.654   5.603   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.320   6.373   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.113   5.810   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.601   5.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.371   6.653   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.567   4.338   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -3.090   4.109   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.700   0.399   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.840   0.399   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.470  -0.935   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   23                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22   15   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-2-{2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl}acetate	Generator

Chemical Formula

C₁₇H₂₃N₃O₉

Average Mass

413.3830 Da

Monoisotopic Mass

413.14343 Da

IUPAC Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]-2-{2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl}acetic acid

Traditional Name

[2-amino-3-(4-hydroxyphenyl)propanamido]({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=C(O)C=C1)C(=O)NC(C1C(O)C2(O)COC(C2O)N1O)C(O)=O

InChI Identifier

InChI=1S/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)

InChI Key

JOBDOAKLPNMGKV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Pyran
Oxane
Cyclic alcohol
Secondary alcohol
Acetal
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-5.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.43 m³·mol⁻¹	ChemAxon
Polarizability	39.14 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4469806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid (NP0317733)

MOL for NP0317733 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid)

3D MOL for NP0317733 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid)

3D SDF for NP0317733 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid)

3D-SDF for NP0317733 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid)

PDB for NP0317733 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid)

3D PDB for NP0317733 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid)

SMILES for NP0317733 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid)

INCHI for NP0317733 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid)

Structure for NP0317733 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid)

3D Structure for NP0317733 ({[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}({2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl})acetic acid)