NP-MRD: Showing NP-Card for 2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid (NP0197457)

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Record Information

Version

2.0

Created at

2022-09-04 15:43:55 UTC

Updated at

2022-09-04 15:43:55 UTC

NP-MRD ID

NP0197457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid

Description

2-Amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl}-3-methoxybutanoic 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. 2-Amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl}-3-methoxybutanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502232D          

 40 43  0  0  0  0            999 V2000
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8395   -2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -3.1599    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  1  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
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  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
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  9 22  1  0  0  0  0
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  6 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END

     RDKit          3D

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 40 91  1  0
M  END


  Mrv1533004241502232D          

 40 43  0  0  0  0            999 V2000
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    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  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 15 17  1  0  0  0  0
 15 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
  9 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
  6 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC1C(C)=CCC2C1(C)CCC1C(C)(C)C(O)C(CC21C)OC1OC(C)C(O)C(O)C1O)C(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H51NO9/c1-14-8-9-20-29(5,16(14)12-17(38-7)21(31)26(36)37)11-10-19-28(3,4)25(35)18(13-30(19,20)6)40-27-24(34)23(33)22(32)15(2)39-27/h8,15-25,27,32-35H,9-13,31H2,1-7H3,(H,36,37)

> <INCHI_KEY>
LUNXVGWMJOCBHF-UHFFFAOYSA-N

> <FORMULA>
C30H51NO9

> <MOLECULAR_WEIGHT>
569.736

> <EXACT_MASS>
569.356382226

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.34215920262331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl}-3-methoxybutanoic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.6644578948065868

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211861222820604

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4742378920127073

> <JCHEM_PKA_STRONGEST_BASIC>
8.885192134003919

> <JCHEM_POLAR_SURFACE_AREA>
171.93

> <JCHEM_REFRACTIVITY>
146.99850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl}-3-methoxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.516   2.104   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.746   6.105   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.034  -4.565   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.494  -7.232   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.184  -5.898   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9    5   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21    9   14   23                                             
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25   34                                                  
CONECT   34   33                                                            
CONECT   35    6                                                            
CONECT   36    3   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl}-3-methoxybutanoate	Generator

Chemical Formula

C₃₀H₅₁NO₉

Average Mass

569.7360 Da

Monoisotopic Mass

569.35638 Da

IUPAC Name

2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl}-3-methoxybutanoic acid

Traditional Name

2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl}-3-methoxybutanoic acid

CAS Registry Number

Not Available

SMILES

COC(CC1C(C)=CCC2C1(C)CCC1C(C)(C)C(O)C(CC21C)OC1OC(C)C(O)C(O)C1O)C(N)C(O)=O

InChI Identifier

InChI=1S/C30H51NO9/c1-14-8-9-20-29(5,16(14)12-17(38-7)21(31)26(36)37)11-10-19-28(3,4)25(35)18(13-30(19,20)6)40-27-24(34)23(33)22(32)15(2)39-27/h8,15-25,27,32-35H,9-13,31H2,1-7H3,(H,36,37)

InChI Key

LUNXVGWMJOCBHF-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 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
Steroidal glycoside
Isocopalane diterpenoid
Cleistanthane diterpenoid
Diterpenoid
3-hydroxysteroid
Hydroxysteroid
Terpene glycoside
Hydrophenanthrene
Phenanthrene
O-glycosyl compound
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Heterocyclic fatty acid
Sugar acid
Hydroxy fatty acid
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
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	-0.68	ALOGPS
logP	-0.66	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.47	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	171.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147 m³·mol⁻¹	ChemAxon
Polarizability	63.34 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

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

72754215

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-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid (NP0197457)

MOL for NP0197457 (2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid)

3D MOL for NP0197457 (2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid)

3D SDF for NP0197457 (2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid)

3D-SDF for NP0197457 (2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid)

PDB for NP0197457 (2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid)

3D PDB for NP0197457 (2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid)

SMILES for NP0197457 (2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid)

INCHI for NP0197457 (2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid)

Structure for NP0197457 (2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid)

3D Structure for NP0197457 (2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}-3-methoxybutanoic acid)