NP-MRD: Showing NP-Card for (-)-Mimengoside F (NP0079196)

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Record Information

Version

2.0

Created at

2022-04-29 00:14:11 UTC

Updated at

2022-04-29 00:14:11 UTC

NP-MRD ID

NP0079196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Mimengoside F

Description

(2S,3R,4S,5R)-2-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-6-{[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (-)-Mimengoside F is found in Buddleja officinalis. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-6-{[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202142D          

 64 71  0  0  1  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3145   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4895   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  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   -0.3020    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
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  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
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   -0.1105    0.4125    0.0000 C   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
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4270   -0.3020    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 12 15  1  1  0  0  0
 11 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  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
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  6  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  6  0  0  0
 30 33  1  1  0  0  0
 29 34  1  6  0  0  0
 19 35  1  6  0  0  0
 18 36  1  6  0  0  0
 10 37  1  6  0  0  0
  4 38  1  1  0  0  0
  4 39  1  6  0  0  0
 39 40  1  0  0  0  0
  3 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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  2 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 47  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 54 57  1  0  0  0  0
 54 58  1  0  0  0  0
 51 59  1  1  0  0  0
 59 60  1  0  0  0  0
 50 61  1  1  0  0  0
 48 62  1  6  0  0  0
 43 63  1  1  0  0  0
  2 64  1  1  0  0  0
M  END

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
    3.3540   -0.4012   -3.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.1599   -1.7484 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6818   -0.8073   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.1357    0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2915   -1.0685    1.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -0.8554    0.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5249   -1.9359   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.6212   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -1.5459    0.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0435   -2.9381    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2252    0.1161    2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -0.5235    1.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7805   -2.0769    2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    0.3118    2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292202142D          

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M  END
> <DATABASE_ID>
NP0079196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)C3=CC=C3[C@@H]5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@@]43C)[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O17/c1-22-37(63-41-36(58)33(55)38(26(18-48)61-41)64-39-34(56)31(53)25(51)19-59-39)32(54)35(57)40(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,24-27,29-41,48-58H,10-21H2,1-7H3/t22-,24+,25-,26-,27-,29+,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1

> <INCHI_KEY>
YZSBIXNJINLUDL-TXTRMVRLSA-N

> <FORMULA>
C47H76O17

> <MOLECULAR_WEIGHT>
913.108

> <EXACT_MASS>
912.508250987

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.15155648414266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-6-{[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
-0.43005405566666455

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.247485063650531

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.788045685365544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813780803596

> <JCHEM_POLAR_SURFACE_AREA>
277.90999999999997

> <JCHEM_REFRACTIVITY>
227.5559

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-6-{[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.964  -5.898   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.964  -8.566   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.424  -8.566   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.114  -7.232   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.344  -5.898   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.654  -9.899   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.114  -9.899   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.344  -8.566   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.804  -8.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.034  -9.899   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.804 -11.233   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.344 -11.233   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.114 -12.567   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.034 -12.567   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.494  -9.899   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      16.734  -9.899   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      18.274  -7.232   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.274  -1.897   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   44   64                                             
CONECT    3    2    4   41                                                  
CONECT    4    3    5   38   39                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   36                                                  
CONECT   19   18   20   35                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   29                                                            
CONECT   35   19                                                            
CONECT   36   18                                                            
CONECT   37   10                                                            
CONECT   38    4                                                            
CONECT   39    4   40                                                       
CONECT   40   39                                                            
CONECT   41    3   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48   63                                             
CONECT   44   43    2   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   43   49   62                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   61                                                  
CONECT   51   50   52   56   59                                             
CONECT   52   51   47   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57   58                                             
CONECT   55   54   56                                                       
CONECT   56   55   51                                                       
CONECT   57   54                                                            
CONECT   58   54                                                            
CONECT   59   51   60                                                       
CONECT   60   59                                                            
CONECT   61   50                                                            
CONECT   62   48                                                            
CONECT   63   43                                                            
CONECT   64    2                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₆O₁₇

Average Mass

913.1080 Da

Monoisotopic Mass

912.50825 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)C3=CC=C3[C@@H]5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@@]43C)[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C47H76O17/c1-22-37(63-41-36(58)33(55)38(26(18-48)61-41)64-39-34(56)31(53)25(51)19-59-39)32(54)35(57)40(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,24-27,29-41,48-58H,10-21H2,1-7H3/t22-,24+,25-,26-,27-,29+,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1

InChI Key

YZSBIXNJINLUDL-TXTRMVRLSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Buddleja officinalis	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
Oligosaccharide
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.43	ALOGPS
logP	-0.43	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	277.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	227.56 m³·mol⁻¹	ChemAxon
Polarizability	99.15 Å³	ChemAxon
Number of Rings	8	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

163106814

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Mimengoside F (NP0079196)

MOL for NP0079196 ((-)-Mimengoside F)

3D MOL for NP0079196 ((-)-Mimengoside F)

3D SDF for NP0079196 ((-)-Mimengoside F)

3D-SDF for NP0079196 ((-)-Mimengoside F)

PDB for NP0079196 ((-)-Mimengoside F)

3D PDB for NP0079196 ((-)-Mimengoside F)

SMILES for NP0079196 ((-)-Mimengoside F)

INCHI for NP0079196 ((-)-Mimengoside F)

Structure for NP0079196 ((-)-Mimengoside F)

3D Structure for NP0079196 ((-)-Mimengoside F)