NP-MRD: Showing NP-Card for Vinaginsenoside R11 (NP0336414)

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Record Information

Version

2.0

Created at

2024-09-11 06:09:35 UTC

Updated at

2024-09-11 06:09:35 UTC

NP-MRD ID

NP0336414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vinaginsenoside R11

Description

Based on a literature review very few articles have been published on Vinaginsenoside R11.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308412D          

 55 61  0  0  0  0            999 V2000
   -2.4254   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    5.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    3.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -4.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -4.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    2.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -4.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -3.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    4.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    0.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    3.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -5.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    4.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -4.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -2.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -3.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -3.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -2.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    4.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 22  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 25  1  0  0  0  0
 36 33  1  0  0  0  0
 37  3  1  0  0  0  0
 37  4  1  0  0  0  0
 37 26  1  0  0  0  0
 38  5  1  0  0  0  0
 38 12  1  0  0  0  0
 38 24  1  0  0  0  0
 38 33  1  0  0  0  0
 39  6  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
 40  7  1  0  0  0  0
 40 16  1  0  0  0  0
 40 24  1  0  0  0  0
 40 39  1  0  0  0  0
 41  8  1  0  0  0  0
 41 14  1  0  0  0  0
 41 19  1  0  0  0  0
 42 17  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 51 18  1  0  0  0  0
 51 34  1  0  0  0  0
 52 22  1  0  0  0  0
 52 35  1  0  0  0  0
 53 23  1  0  0  0  0
 53 35  1  0  0  0  0
 54 32  1  0  0  0  0
 54 34  1  0  0  0  0
 55 37  1  0  0  0  0
 55 41  1  0  0  0  0
M  END


  Mrv2104 05262308412D          

 55 61  0  0  0  0            999 V2000
   -2.4254   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    5.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    3.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -4.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -4.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    2.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -4.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -3.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    4.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    0.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    3.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -5.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    4.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -4.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -2.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -3.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -3.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -2.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    4.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 22  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 25  1  0  0  0  0
 36 33  1  0  0  0  0
 37  3  1  0  0  0  0
 37  4  1  0  0  0  0
 37 26  1  0  0  0  0
 38  5  1  0  0  0  0
 38 12  1  0  0  0  0
 38 24  1  0  0  0  0
 38 33  1  0  0  0  0
 39  6  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
 40  7  1  0  0  0  0
 40 16  1  0  0  0  0
 40 24  1  0  0  0  0
 40 39  1  0  0  0  0
 41  8  1  0  0  0  0
 41 14  1  0  0  0  0
 41 19  1  0  0  0  0
 42 17  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 51 18  1  0  0  0  0
 51 34  1  0  0  0  0
 52 22  1  0  0  0  0
 52 35  1  0  0  0  0
 53 23  1  0  0  0  0
 53 35  1  0  0  0  0
 54 32  1  0  0  0  0
 54 34  1  0  0  0  0
 55 37  1  0  0  0  0
 55 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)C1(C)CCC(O)C(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(46)37(3,4)55-41)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(49)29(48)23(17-42)53-35)54-34-31(50)28(47)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3

> <INCHI_KEY>
WCBZNUPCGKYBTN-UHFFFAOYNA-N

> <FORMULA>
C41H70O14

> <MOLECULAR_WEIGHT>
786.997

> <EXACT_MASS>
786.476556934

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
85.49309888404309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[7,11-dihydroxy-1-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

> <JCHEM_LOGP>
0.333101420333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.728500804045982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109953701053543

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9275261399973713

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999994

> <JCHEM_REFRACTIVITY>
196.53000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[7,11-dihydroxy-1-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.527  -1.077   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.548  -1.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.858  10.306   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.880  10.223   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.239   3.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.939   1.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.416   3.949   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.157   6.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.131   4.014   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.896   2.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.348   6.833   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.568   3.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.235   2.762   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.048   6.008   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.911   4.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.450   0.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.467  -1.374   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.515  -8.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.217   5.254   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.417   5.528   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.813  -9.111   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.878   0.129   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.139  -2.153   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.900   3.209   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.885   0.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.283   8.372   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.756   4.767   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.152  -8.351   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.150  -3.693   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.821  -4.472   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.163  -6.811   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.482  -3.712   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.218   0.889   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.835  -6.031   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.471  -2.172   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.546   0.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.918   9.085   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.229   2.429   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.767   3.227   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.439   2.448   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.683   6.721   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.456   0.166   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.406   7.068   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.802 -10.651   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.213   0.091   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.584   9.197   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.481  -9.130   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.489  -4.454   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.832  -6.012   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -3.502  -6.050   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.504  -6.792   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.868  -1.411   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.800  -1.392   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.846  -4.491   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.618   8.260   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   13   19                                                       
CONECT   10   12   25                                                       
CONECT   11   14   26                                                       
CONECT   12   10   38                                                       
CONECT   13    9   39                                                       
CONECT   14   11   41                                                       
CONECT   15   20   24                                                       
CONECT   16   22   40                                                       
CONECT   17   23   42                                                       
CONECT   18   21   51                                                       
CONECT   19    9   27   41                                                  
CONECT   20   15   27   43                                                  
CONECT   21   18   28   44                                                  
CONECT   22   16   33   52                                                  
CONECT   23   17   29   53                                                  
CONECT   24   15   38   40                                                  
CONECT   25   10   36   45                                                  
CONECT   26   11   37   46                                                  
CONECT   27   19   20   39                                                  
CONECT   28   21   31   47                                                  
CONECT   29   23   30   48                                                  
CONECT   30   29   32   49                                                  
CONECT   31   28   34   50                                                  
CONECT   32   30   35   54                                                  
CONECT   33   22   36   38                                                  
CONECT   34   31   51   54                                                  
CONECT   35   32   52   53                                                  
CONECT   36    1    2   25   33                                             
CONECT   37    3    4   26   55                                             
CONECT   38    5   12   24   33                                             
CONECT   39    6   13   27   40                                             
CONECT   40    7   16   24   39                                             
CONECT   41    8   14   19   55                                             
CONECT   42   17                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
CONECT   51   18   34                                                       
CONECT   52   22   35                                                       
CONECT   53   23   35                                                       
CONECT   54   32   34                                                       
CONECT   55   37   41                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₇₀O₁₄

Average Mass

786.9970 Da

Monoisotopic Mass

786.47656 Da

IUPAC Name

2-[(2-{[7,11-dihydroxy-1-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

Traditional Name

2-[(2-{[7,11-dihydroxy-1-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)C1(C)CCC(O)C(C)(C)O1

InChI Identifier

InChI=1/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(46)37(3,4)55-41)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(49)29(48)23(17-42)53-35)54-34-31(50)28(47)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3

InChI Key

WCBZNUPCGKYBTN-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.33	ChemAxon
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	196.53 m³·mol⁻¹	ChemAxon
Polarizability	85.49 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Vinaginsenoside R11 (NP0336414)

MOL for NP0336414 (Vinaginsenoside R11)

3D MOL for NP0336414 (Vinaginsenoside R11)

3D SDF for NP0336414 (Vinaginsenoside R11)

3D-SDF for NP0336414 (Vinaginsenoside R11)

PDB for NP0336414 (Vinaginsenoside R11)

3D PDB for NP0336414 (Vinaginsenoside R11)

SMILES for NP0336414 (Vinaginsenoside R11)

INCHI for NP0336414 (Vinaginsenoside R11)

Structure for NP0336414 (Vinaginsenoside R11)

3D Structure for NP0336414 (Vinaginsenoside R11)