NP-MRD: Showing NP-Card for Phytolaccasaponin G (NP0048031)

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Record Information

Version

2.0

Created at

2022-03-17 20:49:58 UTC

Updated at

2022-03-17 20:49:58 UTC

NP-MRD ID

NP0048031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phytolaccasaponin G

Description

Phytolaccasaponin G, also known as phytolaccoside b, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Phytolaccasaponin G is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Phytolaccasaponin G has been detected, but not quantified in, a few different foods, such as american pokeweeds, fruits, and green vegetables. Phytolaccasaponin G is found in Phytolacca acinosa, Phytolacca dodecandra, Phytolacca tetramera Hauman and Phytolacca thyrsiflora. This could make phytolaccasaponin g a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241220042D          

 47 52  0  0  0  0            999 V2000
   -2.1428   -2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309    2.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -3.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  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
 18 28  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
 22 31  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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END


  Mrv0541 02241220042D          

 47 52  0  0  0  0            999 V2000
   -2.1428   -2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309    2.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -3.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  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
 18 28  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
 22 31  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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)

> <INCHI_KEY>
SFZVDNKTWPZIJG-UHFFFAOYSA-N

> <FORMULA>
C36H56O11

> <MOLECULAR_WEIGHT>
664.8232

> <EXACT_MASS>
664.382262634

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
72.87461297754885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-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>
2.46

> <JCHEM_LOGP>
2.436244620999999

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.240078228033772

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.520674857310247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7877663213194737

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
169.69780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,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      -4.000  -4.440   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.665  -3.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.665  -2.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.331  -1.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001  -2.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.001  -0.590   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.000  -1.360   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.001  -3.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.336  -4.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.670  -3.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.670  -2.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.336  -1.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.336   0.182   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.670   0.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.003   0.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.337   0.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.337   2.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.669   3.262   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.660   4.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.004   2.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.004   0.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.669   0.182   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.669  -1.360   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.337  -2.130   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.003  -1.360   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.003  -2.897   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.164   4.173   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.681   4.440   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.207   5.888   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.339   0.182   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.004  -0.590   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.004  -2.130   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.795  -7.066   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.322  -5.618   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.331  -4.440   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.343  -5.618   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.440  -3.462   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335  -3.670   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.335  -2.130   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.669  -1.360   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.004  -2.130   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.004  -3.670   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.669  -4.440   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.669  -5.980   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.339  -4.440   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.339  -1.360   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.217   7.066   0.000  0.00  0.00           C+0
CONECT    1    2   38                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   12                                             
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    5    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25   37                                             
CONECT   12    5   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   16   21   23   31                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   11   15   24   26                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   18   27   29                                                  
CONECT   29   28   47                                                       
CONECT   30   31                                                            
CONECT   31   22   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   33   35                                                       
CONECT   35    2    8   34   36                                             
CONECT   36   35                                                            
CONECT   37   11                                                            
CONECT   38    1   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   29                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
Phytolaccoside b	HMDB
11-Hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
3-O-beta-D-Xylopiranosyl-phytolaccagenin	MeSH

Chemical Formula

C₃₆H₅₆O₁₁

Average Mass

664.8232 Da

Monoisotopic Mass

664.38226 Da

IUPAC Name

11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-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

11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

60820-94-2

SMILES

COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)

InChI Key

SFZVDNKTWPZIJG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phytolacca acinosa	LOTUS Database	35616633
Phytolacca americana	FooDB	KNAPSACK
Phytolacca dodecandra	LOTUS Database	35616633
Phytolacca tetramera Hauman	Plant	KNApSAcK
Phytolacca thyrsiflora	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
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Methyl ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.46	ALOGPS
logP	2.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	169.7 m³·mol⁻¹	ChemAxon
Polarizability	72.87 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

HMDB0034636

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013159

KNApSAcK ID

C00003542

Chemspider ID

4247553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5070782

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phytolaccasaponin G (NP0048031)

MOL for NP0048031 (Phytolaccasaponin G)

3D MOL for NP0048031 (Phytolaccasaponin G)

3D SDF for NP0048031 (Phytolaccasaponin G)

3D-SDF for NP0048031 (Phytolaccasaponin G)

PDB for NP0048031 (Phytolaccasaponin G)

3D PDB for NP0048031 (Phytolaccasaponin G)

SMILES for NP0048031 (Phytolaccasaponin G)

INCHI for NP0048031 (Phytolaccasaponin G)

Structure for NP0048031 (Phytolaccasaponin G)

3D Structure for NP0048031 (Phytolaccasaponin G)