NP-MRD: Showing NP-Card for 3beta-Myrianthic acid (NP0048383)

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Record Information

Version

2.0

Created at

2022-03-17 20:55:37 UTC

Updated at

2022-03-17 20:55:37 UTC

NP-MRD ID

NP0048383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-Myrianthic acid

Description

Myrianthic acid, also known as myrianthate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Myrianthic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Myrianthic acid has been detected, but not quantified in, a few different foods, such as coffee and coffee products, fats and oils, and olives. 3beta-Myrianthic acid is found in Actinidia chinensis, Coleus amboinicus , Combretum quadrangulare , Cornus kousa, Drymonia macrophylla, Dysoxylum densiflorum, Incarvillea arguta, Incarvillea delavayi, Miconia trailii, Planchonella duclitan, Pyracantha coccinea, Quercus ilex , Rosa multiflora , Rubus coreanus, Rubus ellipticus, Rubus ellipticus var.obcordatus , Rubus pungens, Rumex japonicus , Symplocos paniculata, Syzygium levinei and Triumfetta cordifolia. This could make myrianthic acid a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241208482D          

 36 40  0  0  0  0            999 V2000
   -3.5723   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.3331    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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  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 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 34  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
 23 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END


  Mrv0541 02241208482D          

 36 40  0  0  0  0            999 V2000
   -3.5723   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.3331    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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  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 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 34  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
 23 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)

> <INCHI_KEY>
YCOKATFNRPZIIU-UHFFFAOYSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.41966830639902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
2.9888771510000005

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.505734636953072

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.64341737645495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
138.43930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.668  -3.464   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.333  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.333  -1.154   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.668  -0.384   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -1.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -5.004   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.333  -5.774   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -2.694   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.332  -3.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -1.154   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.335  -1.924   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.335  -0.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.669  -1.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.384   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   1.154   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.336   1.924   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.336   3.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   4.234   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   5.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.332  -0.384   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.332   1.154   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.924   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.335   1.154   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.669   1.924   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.669   3.464   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.152   3.197   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.141   4.911   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.336  -1.154   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.336   0.386   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668   1.154   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.770  -2.488   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12   25                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    2    8   10   12                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    6    9   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   17   25   36                                             
CONECT   16   17                                                            
CONECT   17   15   16   18   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29   34                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23                                                            
CONECT   25    6   15   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   17   27   29                                                  
CONECT   29   20   28   30                                                  
CONECT   30   23   29   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   34                                                            
CONECT   34   20   33   35                                                  
CONECT   35   34                                                            
CONECT   36   15                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
Myrianthate	Generator
1,10,11-Trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
3b-Myrianthate	Generator
3b-Myrianthic acid	Generator
3beta-Myrianthate	Generator
3Β-myrianthate	Generator
3Β-myrianthic acid	Generator

Chemical Formula

C₃₀H₄₈O₆

Average Mass

504.6985 Da

Monoisotopic Mass

504.34509 Da

IUPAC Name

1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

89786-84-5

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)

InChI Key

YCOKATFNRPZIIU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinidia chinensis	LOTUS Database	35616633
Coffea arabica L.	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephora	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coleus amboinicus	Plant	KNApSAcK
Combretum quadrangulare	Plant	KNApSAcK
Cornus kousa	LOTUS Database	35616633
Drymonia macrophylla	LOTUS Database	35616633
Dysoxylum densiflorum	LOTUS Database	35616633
Incarvillea arguta	LOTUS Database	35616633
Incarvillea delavayi	LOTUS Database	35616633
Miconia trailii	Plant	KNApSAcK
Olea europaea	FooDB	KNAPSACK
Planchonella duclitan	LOTUS Database	35616633
Pyracantha coccinea	LOTUS Database	35616633
Quercus ilex	Plant	KNApSAcK
Rosa multiflora	Plant	KNApSAcK
Rubus coreanus	LOTUS Database	35616633
Rubus ellipticus	LOTUS Database	35616633
Rubus ellipticus var.obcordatus	Plant	KNApSAcK
Rubus pungens	LOTUS Database	35616633
Rumex japonicus	Plant	KNApSAcK
Symplocos paniculata	LOTUS Database	35616633
Syzygium levinei	LOTUS Database	35616633
Triumfetta cordifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.73	ALOGPS
logP	2.99	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.44 m³·mol⁻¹	ChemAxon
Polarizability	57.42 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

HMDB0035875

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014722

KNApSAcK ID

C00029412

Chemspider ID

16161147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14055735

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3beta-Myrianthic acid (NP0048383)

MOL for NP0048383 (3beta-Myrianthic acid)

3D MOL for NP0048383 (3beta-Myrianthic acid)

3D SDF for NP0048383 (3beta-Myrianthic acid)

3D-SDF for NP0048383 (3beta-Myrianthic acid)

PDB for NP0048383 (3beta-Myrianthic acid)

3D PDB for NP0048383 (3beta-Myrianthic acid)

SMILES for NP0048383 (3beta-Myrianthic acid)

INCHI for NP0048383 (3beta-Myrianthic acid)

Structure for NP0048383 (3beta-Myrianthic acid)

3D Structure for NP0048383 (3beta-Myrianthic acid)