NP-MRD: Showing NP-Card for (-)-Candicanoside A (NP0080504)

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Record Information

Version

1.0

Created at

2022-04-29 01:30:54 UTC

Updated at

2022-04-29 01:30:54 UTC

NP-MRD ID

NP0080504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Candicanoside A

Description

Candicanoside A belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Candicanoside A is found in Galtonia candicans. It was first documented in 2007 (PMID: 17310489). Based on a literature review a small amount of articles have been published on Candicanoside A (PMID: 28345921) (PMID: 25937005).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203302D          

 51 58  0  0  1  0            999 V2000
    9.5117    2.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9458    2.0939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5553    1.3672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7307    1.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2966    2.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    2.7703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2530    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    3.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5156    0.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0815    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    0.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3004   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8019   -0.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8206    0.4344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4574   -0.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5933   -0.1838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1181    0.5275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4822    1.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2915    1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104    0.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4322    1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3838   -0.8130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8179   -1.5145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6425   -1.4893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0330   -0.7626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8576   -0.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766   -2.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274   -2.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9022    3.5222    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
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 24 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 27 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  6  0  0  0
 14 37  1  0  0  0  0
 10 37  1  0  0  0  0
 13 38  1  6  0  0  0
  3 39  1  1  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  6  0  0  0
 44 47  1  6  0  0  0
 43 48  1  1  0  0  0
 42 49  1  6  0  0  0
  2 50  1  6  0  0  0
  1 51  1  1  0  0  0
M  END

     RDKit          3D

111118  0  0  0  0  0  0  0  0999 V2000
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    9.7615   -1.4765    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 94  1  1
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 37 92  1  6
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 35 90  1  1
 36 91  1  0
M  END


  Mrv1652304292203302D          

 51 58  0  0  1  0            999 V2000
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    9.9458    2.0939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5553    1.3672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7307    1.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2966    2.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    2.7703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2530    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    3.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0815    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    0.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3004   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6512   -0.2121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6253    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    0.5066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8019   -0.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0434   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    0.4344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4574   -0.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5933   -0.1838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1181    0.5275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4822    1.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2915    1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104    0.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1251   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9894    0.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989   -0.0611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7743   -0.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3838   -0.8130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8179   -1.5145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6425   -1.4893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0330   -0.7626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8576   -0.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766   -2.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274   -2.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9022    3.5222    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
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 24 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 27 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  6  0  0  0
 14 37  1  0  0  0  0
 10 37  1  0  0  0  0
 13 38  1  6  0  0  0
  3 39  1  1  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  6  0  0  0
 44 47  1  6  0  0  0
 43 48  1  1  0  0  0
 42 49  1  6  0  0  0
  2 50  1  6  0  0  0
  1 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0080504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]56CO[C@H]7O[C@@H](C[C@H]5[C@@H]4CC=C3C2)[C@@H]6[C@H](C)[C@H]7C=C(C)C)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O12/c1-17(2)12-23-18(3)28-26-14-25-22-7-6-20-13-21(8-10-38(20,5)24(22)9-11-39(25,28)16-46-35(23)49-26)48-37-34(32(44)30(42)27(15-40)50-37)51-36-33(45)31(43)29(41)19(4)47-36/h6,12,18-19,21-37,40-45H,7-11,13-16H2,1-5H3/t18-,19+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37-,38+,39-/m1/s1

> <INCHI_KEY>
JQQUVDBJJPYFDT-HJMKZORXSA-N

> <FORMULA>
C39H60O12

> <MOLECULAR_WEIGHT>
720.897

> <EXACT_MASS>
720.408477372

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.43222245671481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-en-1-yl)-18,23-dioxahexacyclo[17.3.1.0^{3,16}.0^{4,13}.0^{7,12}.0^{16,22}]tricos-6-en-9-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.9515702856666646

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.72014986006608

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100264625778417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837682076725

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
183.9808000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-en-1-yl)-18,23-dioxahexacyclo[17.3.1.0^{3,16}.0^{4,13}.0^{7,12}.0^{16,22}]tricos-6-en-9-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-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      17.755   5.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.566   3.909   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.837   2.552   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.297   2.505   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.487   3.815   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      16.216   5.171   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.406   6.481   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.866   6.434   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      15.568   1.149   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.029   1.102   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.219   2.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.679   2.364   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.950   1.008   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.761  -0.302   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.032  -1.659   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.493  -1.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.682  -0.396   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.411   0.961   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.634   2.311   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.111   2.268   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.255   0.946   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.097  -0.420   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.681  -1.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.265   0.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.587  -0.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.974  -0.343   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.087   0.985   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.767   2.448   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.278   2.660   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.566   1.514   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.445   2.422   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.552   0.866   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.319   2.136   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.854   2.018   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.346   3.525   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.295  -1.725   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.300  -0.255   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.140   2.317   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.647   1.243   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.918  -0.114   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.379  -0.161   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.650  -1.518   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.460  -2.827   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.999  -2.780   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.728  -1.424   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.268  -1.377   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.810  -4.090   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.731  -4.184   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.110  -1.565   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.105   3.956   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      18.484   6.575   0.000  0.00  0.00           O+0
CONECT    1    2    6   51                                                  
CONECT    2    1    3   50                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18   38                                             
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25   31                                             
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25   27   36                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   21                                                       
CONECT   32   27   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   26                                                            
CONECT   37   14   10                                                       
CONECT   38   13                                                            
CONECT   39    3   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   40   46                                                  
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48   43                                                            
CONECT   49   42                                                            
CONECT   50    2                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₀O₁₂

Average Mass

720.8970 Da

Monoisotopic Mass

720.40848 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-en-1-yl)-18,23-dioxahexacyclo[17.3.1.0^{3,16}.0^{4,13}.0^{7,12}.0^{16,22}]tricos-6-en-9-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

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](CO)O[C@H]2O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]56CO[C@H]7O[C@@H](C[C@H]5[C@@H]4CC=C3C2)[C@@H]6[C@H](C)[C@H]7C=C(C)C)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C39H60O12/c1-17(2)12-23-18(3)28-26-14-25-22-7-6-20-13-21(8-10-38(20,5)24(22)9-11-39(25,28)16-46-35(23)49-26)48-37-34(32(44)30(42)27(15-40)50-37)51-36-33(45)31(43)29(41)19(4)47-36/h6,12,18-19,21-37,40-45H,7-11,13-16H2,1-5H3/t18-,19+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37-,38+,39-/m1/s1

InChI Key

JQQUVDBJJPYFDT-HJMKZORXSA-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
Galtonia candicans	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Diterpenoid
Terpene glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxepane
1,3-dioxepane
Dioxepane
Oxane
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.58	ALOGPS
logP	1.95	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.98 m³·mol⁻¹	ChemAxon
Polarizability	80.43 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

C00045717

Chemspider ID

17276930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16119736

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiang XL, Shi Y, Tian WS: Constructing 24(23-->22)-abeo-Cholestane from Tigogenin in a 20(22-->23)-abeo-Way via a PhI(OAc)(2)-mediated Favorskii Rearrangement. J Org Chem. 2017 Apr 21;82(8):4402-4406. doi: 10.1021/acs.joc.6b03043. Epub 2017 Apr 3. [PubMed:28345921 ]
Cheng SL, Jiang XL, Shi Y, Tian WS: Concise synthesis of the core structures of saundersiosides. Org Lett. 2015 May 15;17(10):2346-9. doi: 10.1021/acs.orglett.5b00821. Epub 2015 May 4. [PubMed:25937005 ]
Tang P, Yu B: Total synthesis of candicanoside A, a potent antitumor saponin with a rearranged steroid side chain. Angew Chem Int Ed Engl. 2007;46(14):2527-30. doi: 10.1002/anie.200604761. [PubMed:17310489 ]

Showing NP-Card for (-)-Candicanoside A (NP0080504)

MOL for NP0080504 ((-)-Candicanoside A)

3D MOL for NP0080504 ((-)-Candicanoside A)

3D SDF for NP0080504 ((-)-Candicanoside A)

3D-SDF for NP0080504 ((-)-Candicanoside A)

PDB for NP0080504 ((-)-Candicanoside A)

3D PDB for NP0080504 ((-)-Candicanoside A)

SMILES for NP0080504 ((-)-Candicanoside A)

INCHI for NP0080504 ((-)-Candicanoside A)

Structure for NP0080504 ((-)-Candicanoside A)

3D Structure for NP0080504 ((-)-Candicanoside A)