NP-MRD: Showing NP-Card for n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid (NP0308300)

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Record Information

Version

2.0

Created at

2022-09-11 01:59:30 UTC

Updated at

2022-09-11 01:59:30 UTC

NP-MRD ID

NP0308300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid

Description

N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid is found in Solanum abutiloides. Based on a literature review very few articles have been published on N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203592D          

 58 63  0  0  0  0            999 V2000
   -2.3416   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -3.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -4.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -5.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7049   -4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7974   -3.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0777   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1413   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0489   -4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5807   -5.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9565   -5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 34 46  1  0  0  0  0
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 46 48  1  0  0  0  0
 29 48  1  0  0  0  0
 48 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 22 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 21 57  1  0  0  0  0
 17 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

133138  0  0  0  0  0  0  0  0999 V2000
  -11.9161    4.3180    2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5083    3.4810    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0104    3.3933    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9553    2.0573    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5541    1.3000    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9428    1.0418    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9539    0.8514   -0.8411 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5615    0.9997   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8643   -0.2931   -0.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4144   -1.4481   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3673   -0.1489   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216   -1.4381   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -1.3882   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7949   -0.3166   -0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -2.5724   -0.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5410   -3.0344    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -2.6939   -0.9038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4949   -4.0218   -0.4252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0712   -5.0290   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7969   -2.5323   -1.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8627   -0.3935    0.4836 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.9608    2.6434    1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7890    3.5681    1.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1534    4.9142    1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522    3.3581    0.9705 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5726    3.9709    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48117  1  1
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M  END


  Mrv1652309112203592D          

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M  END
> <DATABASE_ID>
NP0308300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(O)=NCC(C)CCC(=O)C(C)C1C(O)CC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H75NO13/c1-21(2)16-33(49)45-19-22(3)8-11-30(47)23(4)34-31(48)18-29-27-10-9-25-17-26(12-14-43(25,6)28(27)13-15-44(29,34)7)56-42-39(54)37(52)40(32(20-46)57-42)58-41-38(53)36(51)35(50)24(5)55-41/h21-29,31-32,34-42,46,48,50-54H,8-20H2,1-7H3,(H,45,49)

> <INCHI_KEY>
GFQILTPWOINTFP-UHFFFAOYSA-N

> <FORMULA>
C44H75NO13

> <MOLECULAR_WEIGHT>
826.078

> <EXACT_MASS>
825.523841479

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.41423016929832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid

> <JCHEM_LOGP>
3.3966595020000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.947101298152763

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.689815551540078

> <JCHEM_PKA_STRONGEST_BASIC>
4.58378675576666

> <JCHEM_POLAR_SURFACE_AREA>
228.18999999999997

> <JCHEM_REFRACTIVITY>
212.56040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.371  -4.599   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.791  -6.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.265  -6.236   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.736  -7.241   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.155  -8.668   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.101  -9.884   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -2.630  -8.878   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.676  -4.226   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      23.888  -5.789   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.412  -4.341   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.881  -6.967   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      26.397  -6.696   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      24.358  -8.415   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      25.351  -9.592   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.842  -8.686   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   57                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   57                                                  
CONECT   22   21   23   54                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   52                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   50                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   48                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
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   36   45                                                  
CONECT   45   44                                                            
CONECT   46   34   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   29   49                                                  
CONECT   49   48                                                            
CONECT   50   27   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   25   53   54                                             
CONECT   53   52                                                            
CONECT   54   52   22   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   21   17   58                                             
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidate	Generator

Chemical Formula

C₄₄H₇₅NO₁₃

Average Mass

826.0780 Da

Monoisotopic Mass

825.52384 Da

IUPAC Name

N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(O)=NCC(C)CCC(=O)C(C)C1C(O)CC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C44H75NO13/c1-21(2)16-33(49)45-19-22(3)8-11-30(47)23(4)34-31(48)18-29-27-10-9-25-17-26(12-14-43(25,6)28(27)13-15-44(29,34)7)56-42-39(54)37(52)40(32(20-46)57-42)58-41-38(53)36(51)35(50)24(5)55-41/h21-29,31-32,34-42,46,48,50-54H,8-20H2,1-7H3,(H,45,49)

InChI Key

GFQILTPWOINTFP-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

Species Name	Source	Reference
Solanum abutiloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholesterol
Cholestane-skeleton
Steroidal glycoside
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-oxosteroid
21-oxosteroid
Diterpenoid
Hydroxysteroid
16-hydroxysteroid
Oxosteroid
Terpene glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty amide
Oxane
N-acyl-amine
Fatty acyl
Cyclic alcohol
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Ketone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Polyol
Primary alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Alcohol
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	3.4	ChemAxon
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	4.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	228.19 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	212.56 m³·mol⁻¹	ChemAxon
Polarizability	94.41 Å³	ChemAxon
Number of Rings	6	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

74822847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid (NP0308300)

MOL for NP0308300 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

3D MOL for NP0308300 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

3D SDF for NP0308300 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

3D-SDF for NP0308300 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

PDB for NP0308300 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

3D PDB for NP0308300 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

SMILES for NP0308300 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

INCHI for NP0308300 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

Structure for NP0308300 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

3D Structure for NP0308300 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)