NP-MRD: Showing NP-Card for Aureoglanduloside C (NP0331565)

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Record Information

Version

2.0

Created at

2023-03-20 08:08:44 UTC

Updated at

2024-09-03 04:16:08 UTC

NP-MRD ID

NP0331565

Natural Product DOI

https://doi.org/10.57994/0542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aureoglanduloside C

Description

Aureoglanduloside C belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Aureoglanduloside C was first documented in 2023 (PMID: 36907662). Based on a literature review very few articles have been published on Aureoglanduloside C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303202309082D          

 46 50  0  0  1  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -2.2091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7318   -2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -3.5518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2430   -4.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -4.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -3.8340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7935   -4.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -3.3037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0575   -3.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -2.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7710   -1.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
  4 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 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  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 25 28  1  6  0  0  0
 25 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  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
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  6  0  0  0
 29 43  1  6  0  0  0
 29 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 46  1  0  0  0  0
M  END


  Mrv1652303202309082D          

 46 50  0  0  1  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -2.2091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7318   -2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -3.5518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2430   -4.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -4.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -3.8340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7935   -4.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -3.3037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0575   -3.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -2.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7710   -1.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
  4 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 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  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 25 28  1  6  0  0  0
 25 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  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
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  6  0  0  0
 29 43  1  6  0  0  0
 29 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC3=C(C(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=C3)C(C)C)[C@@]1(C)CCC[C@]2(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O13/c1-14(2)16-10-15-6-7-19-31(3,13-42-29-26(40)24(38)21(35)17(11-33)43-29)8-5-9-32(19,4)20(15)23(37)28(16)45-30-27(41)25(39)22(36)18(12-34)44-30/h10,14,17-19,21-22,24-27,29-30,33-41H,5-9,11-13H2,1-4H3/t17-,18-,19+,21-,22-,24+,25+,26-,27-,29-,30+,31-,32+/m1/s1

> <INCHI_KEY>
LHEOLBPFDJFLMM-DLKYSFMYSA-N

> <FORMULA>
C32H50O13

> <MOLECULAR_WEIGHT>
642.739

> <EXACT_MASS>
642.32514167

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.41451029977446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(4bS,8S,8aR)-4-hydroxy-4b,8-dimethyl-2-(propan-2-yl)-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.6302665900000012

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.91950575942709

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.564365152285264

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923560975375

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
158.02100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(4bS,8S,8aR)-4-hydroxy-2-isopropyl-4b,8-dimethyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-23         0                                  
HETATM    1  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.104   7.438   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.414   8.772   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.724   7.438   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.494   8.772   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.494   6.105   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.034   6.105   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       1.334  -1.897   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.278  -2.607   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.546  -4.124   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.366  -5.113   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.633  -6.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.454  -7.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.721  -9.137   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.080  -7.157   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.348  -8.673   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.260  -6.167   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.707  -6.694   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.993  -4.650   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.172  -3.660   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   20                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19   22                                                  
CONECT   19   18                                                            
CONECT   20    4   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24   25   46                                             
CONECT   24   23                                                            
CONECT   25   23   26   28   29                                             
CONECT   26   25   27                                                       
CONECT   27   26   21                                                       
CONECT   28   25                                                            
CONECT   29   25   30   43   44                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   29                                                            
CONECT   44   29   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   23                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₁₃

Average Mass

642.7390 Da

Monoisotopic Mass

642.32514 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC3=C(C(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=C3)C(C)C)[C@@]1(C)CCC[C@]2(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C32H50O13/c1-14(2)16-10-15-6-7-19-31(3,13-42-29-26(40)24(38)21(35)17(11-33)43-29)8-5-9-32(19,4)20(15)23(37)28(16)45-30-27(41)25(39)22(36)18(12-34)44-30/h10,14,17-19,21-22,24-27,29-30,33-41H,5-9,11-13H2,1-4H3/t17-,18-,19+,21-,22-,24+,25+,26-,27-,29-,30+,31-,32+/m1/s1

InChI Key

LHEOLBPFDJFLMM-DLKYSFMYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-03-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-03-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-03-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-03-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-03-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-03-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-03-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Abietane diterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenanthrene
Alkyl glycoside
Tetralin
Fatty alcohol
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen Y, Xu HT, Tian T, Wei XH, Chou GX: Phenylethanoid Glycosides from Caryopteris aureoglandulosa and Their Biological Activities. Chem Biodivers. 2023 Apr;20(4):e202201037. doi: 10.1002/cbdv.202201037. Epub 2023 Mar 22. [PubMed:36907662 ]

Showing NP-Card for Aureoglanduloside C (NP0331565)

MOL for NP0331565 (Aureoglanduloside C)

3D MOL for NP0331565 (Aureoglanduloside C)

3D SDF for NP0331565 (Aureoglanduloside C)

3D-SDF for NP0331565 (Aureoglanduloside C)

PDB for NP0331565 (Aureoglanduloside C)

3D PDB for NP0331565 (Aureoglanduloside C)

SMILES for NP0331565 (Aureoglanduloside C)

INCHI for NP0331565 (Aureoglanduloside C)

Structure for NP0331565 (Aureoglanduloside C)

3D Structure for NP0331565 (Aureoglanduloside C)