NP-MRD: Showing NP-Card for chuanbeinonoside A (NP0332491)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2024-02-13 00:40:37 UTC

Updated at

2024-04-19 10:09:26 UTC

NP-MRD ID

NP0332491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chuanbeinonoside A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02132400402D          

 49 55  0  0  1  0            999 V2000
    5.0061    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    0.1082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000   -0.4037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1802   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -1.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5619   -1.8117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -0.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5332   -0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1287   -1.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -1.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3192   -0.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9216   -0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -0.3860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1874    0.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.3183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2730   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0512    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0386   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271   -1.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    0.7168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9535    1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6004    0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672    0.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4871    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0142    0.3017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7810    0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8944   -0.5145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5414   -1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1276   -0.8189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0077   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409   -1.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806   -0.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  1  0  0  0
 30 23  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  6  0  0  0
  4 32  2  0  0  0  0
  3 33  1  1  0  0  0
  3 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  6  0  0  0
 40 38  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 37 47  1  0  0  0  0
 35 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  0  0  0  0
M  END


  Mrv2104 02132400402D          

 49 55  0  0  1  0            999 V2000
    5.0061    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    0.1082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000   -0.4037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1802   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -1.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5619   -1.8117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -0.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5332   -0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1287   -1.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -1.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3192   -0.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9216   -0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -0.3860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1874    0.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.3183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2730   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0512    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0386   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271   -1.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    0.7168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9535    1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6004    0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672    0.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4871    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0142    0.3017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7810    0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8944   -0.5145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5414   -1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1276   -0.8189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0077   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409   -1.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806   -0.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  1  0  0  0
 30 23  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  6  0  0  0
  4 32  2  0  0  0  0
  3 33  1  1  0  0  0
  3 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  6  0  0  0
 40 38  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 37 47  1  0  0  0  0
 35 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@@]([H])(CC(=O)[C@@]4([H])C[C@H](CC[C@]34C)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])CC[C@]1([H])[C@H](C)[C@]3([H])CC[C@@H](C)CN3C[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H53NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3/t16-,17+,18+,19-,20-,21-,22+,23-,24+,25-,26+,28-,29-,30+,31-,32?,33-/m1/s1

> <INCHI_KEY>
BSSXNTZKMOAXRA-SOUBACGCSA-N

> <FORMULA>
C33H53NO7

> <MOLECULAR_WEIGHT>
575.787

> <EXACT_MASS>
575.382203051

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.51919606495161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6R,9S,10S,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-17-one

> <JCHEM_LOGP>
2.2820554638552646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.201972545589026

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.227704023586458

> <JCHEM_PKA_STRONGEST_BASIC>
10.844904269757551

> <JCHEM_POLAR_SURFACE_AREA>
119.69000000000001

> <JCHEM_REFRACTIVITY>
153.42070000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,9S,10S,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-FEB-24         0                                  
HETATM    1  C   UNK     0       9.345   1.157   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.552   0.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.760  -0.754   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.536  -2.277   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.105  -2.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.897  -1.890   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       8.515  -3.382   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       9.121  -0.366   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      10.329  -1.322   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       7.741   0.317   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.664  -0.784   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.840  -2.085   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       7.379  -2.148   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       8.063  -0.768   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       6.555  -3.449   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.016  -3.386   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.302  -2.022   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       3.587  -0.657   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       5.126  -0.721   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       5.950   0.580   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       4.411   0.644   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.872   0.707   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.048  -0.594   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510  -0.531   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.205   0.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.619   2.134   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.096   3.498   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.158   2.071   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       1.224  -1.895   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       2.763  -1.958   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.939  -3.259   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.744  -3.233   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      11.984   0.770   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      13.191  -0.186   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.415   1.338   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.846   1.906   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.054   0.951   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.486   1.519   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.709   3.042   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.693   0.563   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.125   1.131   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.470  -0.960   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      19.677  -1.916   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.038  -1.529   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.814  -3.052   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.383  -3.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.830  -0.573   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.207   2.294   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.776   1.726   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   49                                             
CONECT    3    2    4   33   34                                             
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   13                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11    6   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   30                                             
CONECT   18   17                                                            
CONECT   19   17   11   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   29   30                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22                                                       
CONECT   29   23                                                            
CONECT   30   23   17   31                                                  
CONECT   31   30                                                            
CONECT   32    4                                                            
CONECT   33    3                                                            
CONECT   34    3   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   47                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   37                                                       
CONECT   48   35   49                                                       
CONECT   49   48    2                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₃NO₇

Average Mass

575.7870 Da

Monoisotopic Mass

575.38220 Da

IUPAC Name

(1R,2S,6R,9S,10S,11S,14S,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-17-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]3([H])[C@@]([H])(CC(=O)[C@@]4([H])C[C@H](CC[C@]34C)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])CC[C@]1([H])[C@H](C)[C@]3([H])CC[C@@H](C)CN3C[C@@]21[H]

InChI Identifier

InChI=1S/C33H53NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3/t16-,17+,18+,19-,20-,21-,22+,23-,24+,25-,26+,28-,29-,30+,31-,32?,33-/m1/s1

InChI Key

BSSXNTZKMOAXRA-SOUBACGCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	lijiayuan@simm.ac.cn	Not Available	Not Available	2024-02-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	lijiayuan@simm.ac.cn	Not Available	Not Available	2024-02-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	lijiayuan@simm.ac.cn	Not Available	Not Available	2024-02-13	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lijiayuan@simm.ac.cn	Not Available	Not Available	2024-02-13	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)	lijiayuan@simm.ac.cn	Not Available	Not Available	2024-02-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.771622357 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.194751805 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	2.28	ChemAxon
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	153.42 m³·mol⁻¹	ChemAxon
Polarizability	66.52 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for chuanbeinonoside A (NP0332491)

MOL for NP0332491 (chuanbeinonoside A)

3D MOL for NP0332491 (chuanbeinonoside A)

3D SDF for NP0332491 (chuanbeinonoside A)

3D-SDF for NP0332491 (chuanbeinonoside A)

PDB for NP0332491 (chuanbeinonoside A)

3D PDB for NP0332491 (chuanbeinonoside A)

SMILES for NP0332491 (chuanbeinonoside A)

INCHI for NP0332491 (chuanbeinonoside A)

Structure for NP0332491 (chuanbeinonoside A)

3D Structure for NP0332491 (chuanbeinonoside A)