NP-MRD: Showing NP-Card for Agecorynin B (NP0055666)

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Record Information

Version

1.0

Created at

2022-04-28 01:39:12 UTC

Updated at

2022-04-28 01:39:12 UTC

NP-MRD ID

NP0055666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agecorynin B

Description

(2S)-5,6,7,8-tetramethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Agecorynin B is found in Ageratum corymbosum. Based on a literature review very few articles have been published on (2S)-5,6,7,8-tetramethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203392D          

 30 33  0  0  1  0            999 V2000
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  6  0  0  0
 14 15  2  0  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  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.3052    3.1657   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691    2.0500   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    0.7823   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    0.5626   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -0.6853   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -0.9296   -0.9046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6967   -2.2851   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -2.3381   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -3.4385   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -1.1620   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.2387   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -2.4700   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615   -3.3362    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.0605   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -0.1437   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026   -0.3472    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    1.1639    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    2.3379    0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    3.0438   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959    1.2314   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    2.4723    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    3.2182   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    0.0641   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    0.1182   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -1.7272    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -1.5592    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -0.2917    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4719   -0.3544    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403   -1.7105    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977   -2.3948    1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    2.8382   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663    3.4178    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    4.0194   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    1.3578   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.8663   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -2.5438    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -3.0457   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   -3.3654    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -3.1069    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -4.3634    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    0.5388    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -1.1679    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -0.6671    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    4.0851   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    2.5529   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    3.0677   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    4.2545   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575    3.1290   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    2.8053   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -2.7153    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4649   -2.0905    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3020   -1.8719    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 27  3  1  0
 24  6  1  0
 30 26  1  0
 23 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 25 50  1  0
 29 51  1  0
 29 52  1  0
  6 35  1  6
  7 36  1  0
  7 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
M  END


  Mrv1652304282203392D          

 30 33  0  0  1  0            999 V2000
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  6  0  0  0
 14 15  2  0  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  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0055666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC2=C1OCO2)[C@@H]1CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-7,12H,8-9H2,1-5H3/t12-/m0/s1

> <INCHI_KEY>
PKKWZACWYPOGSA-LBPRGKRZSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.35116086494036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5,6,7,8-tetramethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9306811546666662

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.744373688063263

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1312135540113015

> <JCHEM_POLAR_SURFACE_AREA>
90.91000000000003

> <JCHEM_REFRACTIVITY>
103.43

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5,6,7,8-tetramethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.199   6.693   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.530  10.543   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.197  11.313   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.268   8.709   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.173   7.463   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.268   6.217   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.533   4.383   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.533   5.923   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.533   1.303   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.866   2.073   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    4   13                                                  
CONECT   13   12                                                            
CONECT   14   10   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16                                                       
CONECT   25    3   26                                                       
CONECT   26   25                                                            
CONECT   27    2   28                                                       
CONECT   28   27                                                            
CONECT   29    1   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₉

Average Mass

418.3980 Da

Monoisotopic Mass

418.12638 Da

IUPAC Name

(2S)-5,6,7,8-tetramethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-5,6,7,8-tetramethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC2=C1OCO2)[C@@H]1CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C21H22O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-7,12H,8-9H2,1-5H3/t12-/m0/s1

InChI Key

PKKWZACWYPOGSA-LBPRGKRZSA-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
Ageratum corymbosum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Flavanone
Flavan
Chromone
1-benzopyran
Chromane
Benzopyran
Benzodioxole
Aryl alkyl ketone
Aryl ketone
Anisole
Alkyl aryl ether
Benzenoid
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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
logP	2.24	ALOGPS
logP	1.93	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.74	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	90.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.43 m³·mol⁻¹	ChemAxon
Polarizability	41.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162935889

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Agecorynin B (NP0055666)

MOL for NP0055666 (Agecorynin B)

3D MOL for NP0055666 (Agecorynin B)

3D SDF for NP0055666 (Agecorynin B)

3D-SDF for NP0055666 (Agecorynin B)

PDB for NP0055666 (Agecorynin B)

3D PDB for NP0055666 (Agecorynin B)

SMILES for NP0055666 (Agecorynin B)

INCHI for NP0055666 (Agecorynin B)

Structure for NP0055666 (Agecorynin B)

3D Structure for NP0055666 (Agecorynin B)