NP-MRD: Showing NP-Card for (+)-Arguside D (NP0081946)

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Record Information

Version

2.0

Created at

2022-04-29 03:00:26 UTC

Updated at

2022-04-29 03:00:26 UTC

NP-MRD ID

NP0081946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Arguside D

Description

5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Arguside D is found in Bohadschia argus. Based on a literature review very few articles have been published on 5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205002D          

 82 90  0  0  1  0            999 V2000
    1.1483   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5037    1.4738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0072    0.8150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3294    0.0555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1671   -0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    1.0836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7584    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.4248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7963   -0.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

170178  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292205002D          

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    6.5579    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   -0.0906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6990   -0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5178   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0144   -0.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6921    0.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8733    0.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8664    1.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332   -0.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298    0.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0075    1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    1.6847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3229    1.5840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6452    0.8246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1486    0.1658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4709   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4640    0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606    1.3828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6383    2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1349    2.8011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9537    2.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2760    1.9410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7794    1.2822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1017    0.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948    1.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5914    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8126    3.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3092    4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8195    2.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784    3.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401   -1.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490   -1.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  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
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  1  0  0  0
 13 14  2  0  0  0  0
 11 15  1  6  0  0  0
 11 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  6  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  1  0  0  0
 39 38  1  1  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
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  6  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  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
 46 51  1  0  0  0  0
 50 52  1  6  0  0  0
 52 53  1  0  0  0  0
 49 54  1  1  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  1  0  0  0
 59 62  1  6  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 63 68  1  0  0  0  0
 68 69  1  1  0  0  0
 67 70  1  6  0  0  0
 70 71  1  0  0  0  0
 66 72  1  1  0  0  0
 65 73  1  6  0  0  0
 73 74  1  0  0  0  0
 58 75  1  1  0  0  0
 57 76  1  6  0  0  0
 76 77  1  0  0  0  0
 48 78  1  6  0  0  0
 47 79  1  1  0  0  0
 43 80  1  1  0  0  0
 42 81  1  1  0  0  0
 31 82  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0081946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6C5=C[C@H](O)[C@]57[C@H](CC[C@@]65C)[C@@](C)(OC7=O)C(=O)CCC(C)(C)OC(C)=O)C4(C)C)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H88O26/c1-23(60)81-51(2,3)15-13-32(62)55(8)31-12-17-54(7)24-10-11-30-52(4,5)34(14-16-53(30,6)25(24)18-33(63)56(31,54)50(71)82-55)77-49-45(35(64)26(61)22-73-49)80-46-39(68)38(67)42(29(21-59)76-46)78-48-41(70)44(37(66)28(20-58)75-48)79-47-40(69)43(72-9)36(65)27(19-57)74-47/h18,24,26-31,33-49,57-59,61,63-70H,10-17,19-22H2,1-9H3/t24-,26+,27-,28-,29-,30+,31-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49+,53-,54+,55-,56+/m1/s1

> <INCHI_KEY>
LUOVUDBTXOVKBZ-SLGAEXNLSA-N

> <FORMULA>
C56H88O26

> <MOLECULAR_WEIGHT>
1177.294

> <EXACT_MASS>
1176.556382954

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
123.10912733043688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl acetate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-1.7292835943333325

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.181485883644129

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.761676659878482

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774588364247

> <JCHEM_POLAR_SURFACE_AREA>
395.50000000000006

> <JCHEM_REFRACTIVITY>
275.19859999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,2S,5S,6R,9S,10S,13S,16S,18R)-16-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-10-hydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-6-yl]-2-methyl-5-oxopentan-2-yl acetate

> <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       2.143  -0.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.070   1.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.469   2.563   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.940   2.751   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.013   1.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.615   0.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.312  -1.126   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.443   2.023   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.416   3.563   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.057   4.013   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.370   0.793   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.486  -0.469   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.014  -0.018   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.216  -0.945   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.698   1.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.724   0.061   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.036   0.868   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.767  -1.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.122  -2.211   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.165  -3.750   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.626  -3.794   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.705  -3.707   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.208  -5.290   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.563  -6.022   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.606  -7.562   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.875  -5.215   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.734   4.071   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.396   3.793   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   3.605   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.526   2.188   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.599   0.958   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.200  -0.460   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.729  -0.648   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.656   0.582   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.054   2.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.450   2.651   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.295   3.521   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.184   0.394   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.786  -1.023   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.859  -2.253   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.461  -3.671   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.989  -3.859   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.916  -2.629   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.314  -1.211   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.241   0.019   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.770  -0.169   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.371  -1.587   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.900  -1.775   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.827  -0.545   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.225   0.873   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.697   1.061   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      17.152   2.103   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.551   3.520   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      18.355  -0.733   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      19.282   0.497   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.681   1.915   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      19.608   3.145   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.136   2.957   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.738   1.539   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.811   0.309   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      21.412  -1.108   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      23.266   1.351   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      24.193   2.581   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      23.592   3.999   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      24.518   5.229   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      26.047   5.041   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      26.649   3.623   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      25.722   2.393   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      26.323   0.976   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      28.177   3.435   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      29.104   4.665   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      26.974   6.271   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      23.917   6.646   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      24.844   7.876   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      22.063   4.187   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      19.006   4.562   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      19.933   5.792   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      16.502  -3.192   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      13.158  -2.229   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      13.445  -2.817   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      11.591  -5.276   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       3.672  -0.272   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   10   27                                             
CONECT    5    4    6    8   13                                             
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   15   16                                             
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13                                                            
CONECT   15   11                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    4                                                            
CONECT   28    3   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30    2   32   82                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   30   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   81                                                  
CONECT   43   42   44   80                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   79                                                  
CONECT   48   47   49   78                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   76                                                  
CONECT   58   57   59   75                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   55   61                                                  
CONECT   61   60                                                            
CONECT   62   59   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   73                                                  
CONECT   66   65   67   72                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67   71                                                       
CONECT   71   70                                                            
CONECT   72   66                                                            
CONECT   73   65   74                                                       
CONECT   74   73                                                            
CONECT   75   58                                                            
CONECT   76   57   77                                                       
CONECT   77   76                                                            
CONECT   78   48                                                            
CONECT   79   47                                                            
CONECT   80   43                                                            
CONECT   81   42                                                            
CONECT   82   31                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  180    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₅₆H₈₈O₂₆

Average Mass

1177.2940 Da

Monoisotopic Mass

1176.55638 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6C5=C[C@H](O)[C@]57[C@H](CC[C@@]65C)[C@@](C)(OC7=O)C(=O)CCC(C)(C)OC(C)=O)C4(C)C)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C56H88O26/c1-23(60)81-51(2,3)15-13-32(62)55(8)31-12-17-54(7)24-10-11-30-52(4,5)34(14-16-53(30,6)25(24)18-33(63)56(31,54)50(71)82-55)77-49-45(35(64)26(61)22-73-49)80-46-39(68)38(67)42(29(21-59)76-46)78-48-41(70)44(37(66)28(20-58)75-48)79-47-40(69)43(72-9)36(65)27(19-57)74-47/h18,24,26-31,33-49,57-59,61,63-70H,10-17,19-22H2,1-9H3/t24-,26+,27-,28-,29-,30+,31-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49+,53-,54+,55-,56+/m1/s1

InChI Key

LUOVUDBTXOVKBZ-SLGAEXNLSA-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
Bohadschia argus	Animalia	KNApSAcK

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
Steroidal glycoside
Oligosaccharide
Steroid lactone
Hydroxysteroid
12-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Alpha-acyloxy ketone
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
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	0.99	ALOGPS
logP	-1.7	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	395.5 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	275.2 m³·mol⁻¹	ChemAxon
Polarizability	123.11 Å³	ChemAxon
Number of Rings	9	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

163104961

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Arguside D (NP0081946)

MOL for NP0081946 ((+)-Arguside D)

3D MOL for NP0081946 ((+)-Arguside D)

3D SDF for NP0081946 ((+)-Arguside D)

3D-SDF for NP0081946 ((+)-Arguside D)

PDB for NP0081946 ((+)-Arguside D)

3D PDB for NP0081946 ((+)-Arguside D)

SMILES for NP0081946 ((+)-Arguside D)

INCHI for NP0081946 ((+)-Arguside D)

Structure for NP0081946 ((+)-Arguside D)

3D Structure for NP0081946 ((+)-Arguside D)