NP-MRD: Showing NP-Card for Intercedenside D (NP0078516)

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Record Information

Version

2.0

Created at

2022-04-28 23:35:16 UTC

Updated at

2022-04-28 23:35:16 UTC

NP-MRD ID

NP0078516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Intercedenside D

Description

[(3R,4R,5R,6S)-6-{[(2S,4S,5S,6S,9R,12R,13R,16S,18R)-4-(acetyloxy)-5-hydroxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dien-1-yl]-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Intercedenside D is found in Mensamria intercedens. Based on a literature review very few articles have been published on [(3R,4R,5R,6S)-6-{[(2S,4S,5S,6S,9R,12R,13R,16S,18R)-4-(acetyloxy)-5-hydroxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dien-1-yl]-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201352D          

 83 91  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  1  0  0  0  0  0  0  0  0  0
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    1.8191    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    1.1719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4637    0.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7860   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    0.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7791    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -0.5482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7459   -1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  6 11  1  0  0  0  0
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 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 21  1  1  0  0  0
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M  END

     RDKit          3D

167175  0  0  0  0  0  0  0  0999 V2000
  -11.5551   -5.5928   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4885    0.0439    2.8375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3718    1.4079    3.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201352D          

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   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
    9.1887    1.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510    1.3277    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
    7.0282   -2.9271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288   -2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   -3.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8470   -3.0278    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
    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  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  2  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
   -1.4172    2.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    3.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    3.7205    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
   -1.9952    0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  2  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
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  1  0  0  0
 15 14  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  1  0  0  0
 31 30  1  6  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
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 39 38  1  6  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  1  0  0  0
 43 46  1  6  0  0  0
 46 47  1  0  0  0  0
 42 48  1  1  0  0  0
 41 49  1  6  0  0  0
 49 50  1  0  0  0  0
 34 51  1  1  0  0  0
 24 52  1  6  0  0  0
 23 53  1  6  0  0  0
 19 54  1  1  0  0  0
 18 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  2  0  0  0  0
 56 59  1  0  0  0  0
  7 60  1  1  0  0  0
  3 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
  1 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 65 67  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 64 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 62 73  1  1  0  0  0
 73 74  2  0  0  0  0
 71 75  1  6  0  0  0
 71 76  1  1  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 64 82  1  6  0  0  0
 61 83  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0078516

> <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)CO[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78C(=O)O[C@@](C)(\C=C/C=C(C)C)[C@@]7(O)[C@H](C[C@@]8(C)C6=CC[C@H]5C4(C)C)OC(C)=O)OS(O)(=O)=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C55H84O27S/c1-24(2)11-10-16-53(8)55(67)34(74-25(3)58)19-52(7)27-12-13-32-50(4,5)33(15-17-51(32,6)26(27)14-18-54(52,55)49(66)81-53)77-48-44(36(61)31(23-73-48)82-83(68,69)70)80-46-38(63)37(62)42(30(21-57)76-46)79-45-39(64)41(28(59)22-72-45)78-47-40(65)43(71-9)35(60)29(20-56)75-47/h10-12,16,26,28-48,56-57,59-65,67H,13-15,17-23H2,1-9H3,(H,68,69,70)/b16-10-/t26-,28+,29+,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,51+,52-,53-,54+,55-/m0/s1

> <INCHI_KEY>
ABUYDFJTKKJHKG-XMIMPZJMSA-N

> <FORMULA>
C55H84O27S

> <MOLECULAR_WEIGHT>
1209.31

> <EXACT_MASS>
1208.492068619

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
124.77584690378195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4R,5R,6S)-6-{[(2S,4S,5S,6S,9R,12R,13R,16S,18R)-4-(acetyloxy)-5-hydroxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dien-1-yl]-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
-2.42829305640482

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.624309824599141

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9684289536068773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.652283547898721

> <JCHEM_POLAR_SURFACE_AREA>
401.57000000000005

> <JCHEM_REFRACTIVITY>
279.9623

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R,6S)-6-{[(2S,4S,5S,6S,9R,12R,13R,16S,18R)-4-(acetyloxy)-5-hydroxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dien-1-yl]-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic 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  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       3.396   3.793   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   3.605   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.526   2.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.599   0.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.200  -0.460   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.729  -0.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.656   0.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.054   2.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.295   3.521   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.450   2.651   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.184   0.394   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.786  -1.023   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.859  -2.253   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.461  -3.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.989  -3.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.916  -2.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.314  -1.211   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.241   0.019   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.770  -0.169   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.697   1.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.225   0.873   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.827  -0.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.900  -1.775   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.371  -1.587   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.502  -3.192   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.575  -4.422   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      18.355  -0.733   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.282   0.497   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.681   1.915   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.608   3.145   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.136   2.957   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.738   1.539   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.811   0.309   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.412  -1.108   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      23.266   1.351   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      24.193   2.581   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      23.592   3.999   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      24.518   5.229   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.047   5.041   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.649   3.623   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.722   2.393   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      26.323   0.976   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      28.177   3.435   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      29.104   4.665   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      26.974   6.271   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      23.917   6.646   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      24.844   7.876   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      22.063   4.187   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.152   2.103   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.095   2.478   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.445  -2.817   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.591  -5.276   0.000  0.00  0.00           O+0
HETATM   56  S   UNK     0      13.119  -5.464   0.000  0.00  0.00           S+0
HETATM   57  O   UNK     0      13.307  -3.935   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.931  -6.993   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.648  -5.652   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.672  -0.272   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.940   2.751   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.013   1.521   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.615   0.104   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.443   2.023   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.416   3.563   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.057   4.013   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.645   4.489   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -2.458   6.018   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -1.040   6.620   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -3.687   6.945   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.370   0.793   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -1.486  -0.469   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -0.014  -0.018   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       1.216  -0.945   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -3.698   1.572   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.724   0.061   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -3.767  -1.479   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -2.456  -2.286   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.499  -3.825   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.187  -4.632   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -3.854  -4.558   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -2.899   2.524   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       1.734   4.071   0.000  0.00  0.00           C+0
CONECT    1    2   63                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   61                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    2    8   60                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    6   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   55                                                  
CONECT   19   18   20   54                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   53                                                  
CONECT   24   23   25   52                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   51                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   43   47                                                       
CONECT   47   46                                                            
CONECT   48   42                                                            
CONECT   49   41   50                                                       
CONECT   50   49                                                            
CONECT   51   34                                                            
CONECT   52   24                                                            
CONECT   53   23                                                            
CONECT   54   19                                                            
CONECT   55   18   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
CONECT   60    7                                                            
CONECT   61    3   62   66   83                                             
CONECT   62   61   63   64   73                                             
CONECT   63   62    1                                                       
CONECT   64   62   65   71   82                                             
CONECT   65   64   66   67                                                  
CONECT   66   65   61                                                       
CONECT   67   65   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   64   72   75   76                                             
CONECT   72   71   73                                                       
CONECT   73   72   62   74                                                  
CONECT   74   73                                                            
CONECT   75   71                                                            
CONECT   76   71   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   64                                                            
CONECT   83   61                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  182    0
END

View in JSmol

Synonyms

Value	Source
[(3R,4R,5R,6S)-6-{[(2S,4S,5S,6S,9R,12R,13R,16S,18R)-4-(acetyloxy)-5-hydroxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dien-1-yl]-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonate	Generator
[(3R,4R,5R,6S)-6-{[(2S,4S,5S,6S,9R,12R,13R,16S,18R)-4-(acetyloxy)-5-hydroxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dien-1-yl]-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulphonate	Generator
[(3R,4R,5R,6S)-6-{[(2S,4S,5S,6S,9R,12R,13R,16S,18R)-4-(acetyloxy)-5-hydroxy-2,6,13,17,17-pentamethyl-6-[(1Z)-4-methylpenta-1,3-dien-1-yl]-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₅₅H₈₄O₂₇S

Average Mass

1209.3100 Da

Monoisotopic Mass

1208.49207 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)CO[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78C(=O)O[C@@](C)(\C=C/C=C(C)C)[C@@]7(O)[C@H](C[C@@]8(C)C6=CC[C@H]5C4(C)C)OC(C)=O)OS(O)(=O)=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C55H84O27S/c1-24(2)11-10-16-53(8)55(67)34(74-25(3)58)19-52(7)27-12-13-32-50(4,5)33(15-17-51(32,6)26(27)14-18-54(52,55)49(66)81-53)77-48-44(36(61)31(23-73-48)82-83(68,69)70)80-46-38(63)37(62)42(30(21-57)76-46)79-45-39(64)41(28(59)22-72-45)78-47-40(65)43(71-9)35(60)29(20-56)75-47/h10-12,16,26,28-48,56-57,59-65,67H,13-15,17-23H2,1-9H3,(H,68,69,70)/b16-10-/t26-,28+,29+,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,51+,52-,53-,54+,55-/m0/s1

InChI Key

ABUYDFJTKKJHKG-XMIMPZJMSA-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
Mensamria intercedens	-	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 ester
17-hydroxysteroid
Hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Lactone
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	1.2	ALOGPS
logP	-2.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	401.57 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	279.96 m³·mol⁻¹	ChemAxon
Polarizability	124.78 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

163103313

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Intercedenside D (NP0078516)

MOL for NP0078516 (Intercedenside D)

3D MOL for NP0078516 (Intercedenside D)

3D SDF for NP0078516 (Intercedenside D)

3D-SDF for NP0078516 (Intercedenside D)

PDB for NP0078516 (Intercedenside D)

3D PDB for NP0078516 (Intercedenside D)

SMILES for NP0078516 (Intercedenside D)

INCHI for NP0078516 (Intercedenside D)

Structure for NP0078516 (Intercedenside D)

3D Structure for NP0078516 (Intercedenside D)