Np mrd loader

Showing NP-Card for Sutchuenmedin A (NP0140709)

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Record Information
Version2.0
Created at2022-06-29 21:48:02 UTC
Updated at2022-06-29 21:48:02 UTC
NP-MRD IDNP0140709
Secondary Accession NumbersNone
Natural Product Identification
Common NameSutchuenmedin A
DescriptionSutchuenmedin A belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on Sutchuenmedin A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0140709 (Sutchuenmedin A)


  Mrv1652306292223482D          

 47 52  0  0  1  0            999 V2000
    8.9645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   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   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   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
    2.7770    1.1270    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
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.7998    0.0000 C   0  0  0  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
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  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
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 12 42  1  1  0  0  0
 11 43  1  6  0  0  0
 10 44  1  1  0  0  0
  5 45  1  1  0  0  0
  4 46  1  1  0  0  0
  3 47  1  6  0  0  0
M  END
Download

3D MOL for NP0140709 (Sutchuenmedin A)

Download
3D SDF for NP0140709 (Sutchuenmedin A)

  Mrv1652306292223482D          

 47 52  0  0  1  0            999 V2000
    8.9645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   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   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   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
    2.7770    1.1270    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
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.7998    0.0000 C   0  0  0  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
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  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
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 12 42  1  1  0  0  0
 11 43  1  6  0  0  0
 10 44  1  1  0  0  0
  5 45  1  1  0  0  0
  4 46  1  1  0  0  0
  3 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140709

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(=O)C2=C(O1)C1=C(OC(C)(C)C=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O14/c1-13-21(35)24(38)26(40)31(42-13)46-30-25(39)22(36)14(2)43-32(30)45-29-23(37)20-18(34)12-19-17(10-11-33(3,4)47-19)28(20)44-27(29)15-6-8-16(41-5)9-7-15/h6-14,21-22,24-26,30-32,34-36,38-40H,1-5H3/t13-,14-,21-,22-,24+,25+,26+,30+,31-,32-/m0/s1

> <INCHI_KEY>
WNTBDGJNPGBIQF-NLDOALJTSA-N

> <FORMULA>
C33H38O14

> <MOLECULAR_WEIGHT>
658.653

> <EXACT_MASS>
658.226155904

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.76976616746427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.831797093000001

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.11068791852004

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3784931374372915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999997

> <JCHEM_REFRACTIVITY>
163.51530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0140709 (Sutchuenmedin A)
Download
PDB for NP0140709 (Sutchuenmedin A)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.734   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.654   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.424   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.114   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.034   3.437   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.184  -0.564   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.564   2.104   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.566   0.047   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.566   1.493   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.804  -5.898   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.344  -5.898   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.654   3.437   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.734  -1.897   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.274   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   42                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   23                                                            
CONECT   34   17   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37   41                                                       
CONECT   41   40                                                            
CONECT   42   12                                                            
CONECT   43   11                                                            
CONECT   44   10                                                            
CONECT   45    5                                                            
CONECT   46    4                                                            
CONECT   47    3                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

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3D PDB for NP0140709 (Sutchuenmedin A)
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SMILES for NP0140709 (Sutchuenmedin A)
COC1=CC=C(C=C1)C1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(=O)C2=C(O1)C1=C(OC(C)(C)C=C1)C=C2O
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INCHI for NP0140709 (Sutchuenmedin A)
InChI=1S/C33H38O14/c1-13-21(35)24(38)26(40)31(42-13)46-30-25(39)22(36)14(2)43-32(30)45-29-23(37)20-18(34)12-19-17(10-11-33(3,4)47-19)28(20)44-27(29)15-6-8-16(41-5)9-7-15/h6-14,21-22,24-26,30-32,34-36,38-40H,1-5H3/t13-,14-,21-,22-,24+,25+,26+,30+,31-,32-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H38O14
Average Mass658.6530 Da
Monoisotopic Mass658.22616 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(=O)C2=C(O1)C1=C(OC(C)(C)C=C1)C=C2O
InChI Identifier
InChI=1S/C33H38O14/c1-13-21(35)24(38)26(40)31(42-13)46-30-25(39)22(36)14(2)43-32(30)45-29-23(37)20-18(34)12-19-17(10-11-33(3,4)47-19)28(20)44-27(29)15-6-8-16(41-5)9-7-15/h6-14,21-22,24-26,30-32,34-36,38-40H,1-5H3/t13-,14-,21-,22-,24+,25+,26+,30+,31-,32-/m0/s1
InChI KeyWNTBDGJNPGBIQF-NLDOALJTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • Pyranoflavonoid
    • 

  • 4p-methoxyflavonoid-skeleton
    • 

  • Hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Pyranochromene
    • 

  • 2,2-dimethyl-1-benzopyran
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID57620899  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound125181844  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References