NP-MRD: Showing NP-Card for (+)-Acanjaposide A (NP0075063)

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Record Information

Version

2.0

Created at

2022-04-28 20:22:50 UTC

Updated at

2022-04-28 20:22:50 UTC

NP-MRD ID

NP0075063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Acanjaposide A

Description

(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-3-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (+)-Acanjaposide A is found in Acanthopanax japonicus. Based on a literature review very few articles have been published on (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-3-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222222D          

 66 73  0  0  1  0            999 V2000
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  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  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    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
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2355   -3.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -3.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4730   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5355   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9480   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5355   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7105   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2980   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7730   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478   -1.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    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
  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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  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
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 31 34  1  1  0  0  0
 30 35  1  1  0  0  0
 29 36  1  1  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  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
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  1  0  0  0
 44 45  1  0  0  0  0
 41 46  1  1  0  0  0
 47 46  1  1  0  0  0
 47 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
 47 52  1  0  0  0  0
 51 53  1  6  0  0  0
 50 54  1  1  0  0  0
 49 55  1  6  0  0  0
 48 56  1  6  0  0  0
 40 57  1  6  0  0  0
 39 58  1  6  0  0  0
 11 59  1  1  0  0  0
  8 60  1  6  0  0  0
  5 61  1  6  0  0  0
  3 62  1  1  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
  3 65  1  6  0  0  0
  2 66  1  6  0  0  0
M  END

     RDKit          3D

138145  0  0  0  0  0  0  0  0999 V2000
   -2.3334   -4.4769   -1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -3.1757   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -2.8556   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -2.1523    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.0268    0.7899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4002    0.2273    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    1.2337   -0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613    0.1135    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    1.0689    0.6203 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0059    0.8478   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4939    2.3705   -1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927    1.7228   -1.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    1.2981   -1.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7222    2.1523   -1.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904    2.0765   -0.9380 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2801    0.9383    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6861   -0.1498   -2.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7083   -2.0100   -1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4966   -0.3484   -1.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5352   -1.5175   -0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0203   -1.5358    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3466   -3.8047   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -3.0161    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6883    3.5210   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    1.3419   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    2.3049    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9917    4.1172   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282222222D          

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M  END
> <DATABASE_ID>
NP0075063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(=C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)[C@](C)([C@@H]7CC[C@@]6(C)[C@]4(C)CC5)C(O)=O)[C@H](O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O19/c1-20-9-14-47(16-15-44(4)22(23(47)17-20)7-8-26-43(3)12-11-28(49)46(6,41(58)59)27(43)10-13-45(26,44)5)42(60)66-40-35(56)32(53)30(51)25(64-40)19-61-38-36(57)33(54)37(24(18-48)63-38)65-39-34(55)31(52)29(50)21(2)62-39/h7,21,23-40,48-57H,1,8-19H2,2-6H3,(H,58,59)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,43+,44+,45+,46-,47-/m0/s1

> <INCHI_KEY>
UCQFMBXHEZNBGP-HSCKQHQRSA-N

> <FORMULA>
C47H72O19

> <MOLECULAR_WEIGHT>
941.074

> <EXACT_MASS>
940.466780098

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.41199531478385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-3-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.376003683333335

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.772559863653973

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.567600219640702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486884001477486

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
226.35820000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-3-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.976  -3.231   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.516  -3.231   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.286  -4.565   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.516  -5.898   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.976  -5.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334  -4.565   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.206  -7.232   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.286  -7.232   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.826  -4.565   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.596  -5.898   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.906  -7.232   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.446  -7.232   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.216  -5.898   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.906  -4.565   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.216  -3.231   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -11.756  -5.898   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.526  -4.565   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.066  -4.565   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.836  -3.231   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.066  -1.897   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.526  -1.897   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -11.756  -3.231   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -11.756  -0.564   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -14.836  -0.564   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -16.376  -3.231   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -14.836  -5.898   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -10.216  -8.566   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -7.136  -8.566   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.009  -0.657   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.596  -2.919   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   66                                                  
CONECT    3    2    4   62   65                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   61                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   60                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   59                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   19   24                                             
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15                                                       
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   29   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   58                                                  
CONECT   40   39   41   57                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48   50   55                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51                                                            
CONECT   54   50                                                            
CONECT   55   49                                                            
CONECT   56   48                                                            
CONECT   57   40                                                            
CONECT   58   39                                                            
CONECT   59   11                                                            
CONECT   60    8                                                            
CONECT   61    5                                                            
CONECT   62    3   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65    3                                                            
CONECT   66    2                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Value	Source
(3S,4S,4AR,6ar,6BS,8as,12as,14ar,14BR)-8a-({[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-3-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate	Generator

Chemical Formula

C₄₇H₇₂O₁₉

Average Mass

941.0740 Da

Monoisotopic Mass

940.46678 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(=C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)[C@](C)([C@@H]7CC[C@@]6(C)[C@]4(C)CC5)C(O)=O)[C@H](O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C47H72O19/c1-20-9-14-47(16-15-44(4)22(23(47)17-20)7-8-26-43(3)12-11-28(49)46(6,41(58)59)27(43)10-13-45(26,44)5)42(60)66-40-35(56)32(53)30(51)25(64-40)19-61-38-36(57)33(54)37(24(18-48)63-38)65-39-34(55)31(52)29(50)21(2)62-39/h7,21,23-40,48-57H,1,8-19H2,2-6H3,(H,58,59)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,43+,44+,45+,46-,47-/m0/s1

InChI Key

UCQFMBXHEZNBGP-HSCKQHQRSA-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
Acanthopanax japonicus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Oligosaccharide
Diterpenoid
Hydroxysteroid
15-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	0.34	ALOGPS
logP	0.38	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	226.36 m³·mol⁻¹	ChemAxon
Polarizability	98.41 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

162889514

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Acanjaposide A (NP0075063)

MOL for NP0075063 ((+)-Acanjaposide A)

3D MOL for NP0075063 ((+)-Acanjaposide A)

3D SDF for NP0075063 ((+)-Acanjaposide A)

3D-SDF for NP0075063 ((+)-Acanjaposide A)

PDB for NP0075063 ((+)-Acanjaposide A)

3D PDB for NP0075063 ((+)-Acanjaposide A)

SMILES for NP0075063 ((+)-Acanjaposide A)

INCHI for NP0075063 ((+)-Acanjaposide A)

Structure for NP0075063 ((+)-Acanjaposide A)

3D Structure for NP0075063 ((+)-Acanjaposide A)