NP-MRD: Showing NP-Card for Cynarasaponin I (NP0084789)

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Record Information

Version

2.0

Created at

2022-04-29 05:26:20 UTC

Updated at

2022-04-29 05:26:20 UTC

NP-MRD ID

NP0084789

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cynarasaponin I

Description

Cynarasaponin I is found in Cynara cardunculus . Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,10S,12aS,14aR,14bR)-8a-carboxy-10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207262D          

 58 64  0  0  1  0            999 V2000
   -5.2224    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2224   -0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1599    0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.7954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.5099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7474    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2224   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5986   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3776   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0276   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6974   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8724    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  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
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 34 46  1  0  0  0  0
 20 47  1  6  0  0  0
 20 48  1  0  0  0  0
 25 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 16 51  1  0  0  0  0
 14 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 53 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  1  0  0  0
M  END

     RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
   -7.3169   -1.7891   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6328   -0.5215   -0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1234   -0.7202    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426   -0.4861    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6964    0.4459    1.0508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3775   -0.0229    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -1.2626    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -1.7498    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -0.8206    0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3190   -1.4553    0.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3798   -2.3545    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -2.2899   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -1.5789   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.9564   -0.6787 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3967   -1.6730   -1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -1.0920   -1.9924 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1554   -1.8381   -3.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126   -2.9663   -3.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1594   -4.2437   -3.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -4.3471   -3.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -5.4637   -3.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -2.9061   -2.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0530   -3.8346   -2.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4846    1.4668   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6008   -1.7485    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    0.6014    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.3041    0.9508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3005    0.6185    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.2562    1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    0.2616    1.3962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6319   -0.2897    2.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3332   -0.1091    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777   -0.4572   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8618   -1.9871    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.9509   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -2.7737    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1811   -1.8990    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5228    3.1849    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    5.4713    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    3.9548   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    4.1031   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    1.8840   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166    1.4007   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -1.6940    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -1.5362    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -2.7507    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.4293    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    0.7062    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.4974    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    0.3369    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52115  1  0
M  END


  Mrv1652304292207262D          

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 34 46  1  0  0  0  0
 20 47  1  6  0  0  0
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 25 48  1  0  0  0  0
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 50 51  1  0  0  0  0
 16 51  1  0  0  0  0
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 53 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0084789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)[C@@H](O)C[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O14/c1-36(2)16-20-19-8-9-23-38(5)12-11-25(37(3,4)22(38)10-13-40(23,7)39(19,6)14-15-41(20,35(50)51)17-24(36)43)53-34-31(28(46)27(45)30(54-34)32(48)49)55-33-29(47)26(44)21(42)18-52-33/h8,20-31,33-34,42-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)/t20-,21-,22-,23+,24-,25-,26-,27-,28-,29+,30-,31+,33-,34+,38-,39+,40+,41+/m0/s1

> <INCHI_KEY>
PMJRGIRMYJDHCH-AZWYAQMESA-N

> <FORMULA>
C41H64O14

> <MOLECULAR_WEIGHT>
780.949

> <EXACT_MASS>
780.429606741

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.41092229791509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,10S,12aS,14aR,14bR)-8a-carboxy-10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.7729605550000005

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.671488665156416

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4376843551337126

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682616755

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
193.87150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,10S,12aS,14aR,14bR)-8a-carboxy-10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <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  O   UNK     0      -9.748   1.485   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.518   0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.748  -1.183   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.208  -1.183   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.438   0.151   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.898   0.151   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.128  -1.183   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.128   1.485   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.588   1.485   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.898   2.818   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.128   4.152   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.438   2.818   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.208   1.485   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.518  -2.516   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.748  -3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.886  -5.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.171  -6.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -2.048  -3.850   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.117  -6.715   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.572  -6.517   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.112  -6.517   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.802  -7.851   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       0.262  -2.516   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.074  -1.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.789  -1.990   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.652  -3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      -4.358  -5.184   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.358  -2.516   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -12.058  -2.516   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -12.828  -1.183   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.368  -1.183   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -15.138   0.151   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -15.138  -2.516   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -12.058   0.151   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -12.828   1.485   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    5                                                       
CONECT   14    3   15   52                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   51                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   47   48                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   48                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   23   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   38   46                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   29   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   34                                                       
CONECT   47   20                                                            
CONECT   48   20   25   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   16                                                       
CONECT   52   14   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   53    2   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6R)-6-{[(3S,4ar,6ar,6BS,8ar,10S,12as,14ar,14BR)-8a-carboxy-10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₄₁H₆₄O₁₄

Average Mass

780.9490 Da

Monoisotopic Mass

780.42961 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,10S,12aS,14aR,14bR)-8a-carboxy-10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,10S,12aS,14aR,14bR)-8a-carboxy-10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)[C@@H](O)C[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C41H64O14/c1-36(2)16-20-19-8-9-23-38(5)12-11-25(37(3,4)22(38)10-13-40(23,7)39(19,6)14-15-41(20,35(50)51)17-24(36)43)53-34-31(28(46)27(45)30(54-34)32(48)49)55-33-29(47)26(44)21(42)18-52-33/h8,20-31,33-34,42-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)/t20-,21-,22-,23+,24-,25-,26-,27-,28-,29+,30-,31+,33-,34+,38-,39+,40+,41+/m0/s1

InChI Key

PMJRGIRMYJDHCH-AZWYAQMESA-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
Cynara cardunculus	Plant	KNApSAcK

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	2.72	ALOGPS
logP	2.77	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	193.87 m³·mol⁻¹	ChemAxon
Polarizability	84.41 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

C00054378

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

163184166

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cynarasaponin I (NP0084789)

MOL for NP0084789 (Cynarasaponin I)

3D MOL for NP0084789 (Cynarasaponin I)

3D SDF for NP0084789 (Cynarasaponin I)

3D-SDF for NP0084789 (Cynarasaponin I)

PDB for NP0084789 (Cynarasaponin I)

3D PDB for NP0084789 (Cynarasaponin I)

SMILES for NP0084789 (Cynarasaponin I)

INCHI for NP0084789 (Cynarasaponin I)

Structure for NP0084789 (Cynarasaponin I)

3D Structure for NP0084789 (Cynarasaponin I)