NP-MRD: Showing NP-Card for [3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (NP0227184)

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Record Information

Version

2.0

Created at

2022-09-06 06:26:18 UTC

Updated at

2022-09-06 06:26:18 UTC

NP-MRD ID

NP0227184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Description

[3,4,5-Trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. [3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is found in Crepidiastrum lanceolatum. [3,4,5-Trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004231514472D          

 40 44  0  0  0  0            999 V2000
    3.6754    3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020   -0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    0.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095    1.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    3.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    3.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5690    4.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    5.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638   -1.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -1.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    0.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    4.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv1533004231514472D          

 40 44  0  0  0  0            999 V2000
    3.6754    3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020   -0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    0.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095    1.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    3.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    3.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5690    4.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    5.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638   -1.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -1.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    0.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    4.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2CC=C(COC3OC(COC(=O)CC4=CC=C(O)C=C4)C(O)C(O)C3O)C2C2OC(=O)C(=C)C2CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O11/c1-13-18-8-5-16(23(18)27-19(10-20(13)31)14(2)28(36)40-27)11-38-29-26(35)25(34)24(33)21(39-29)12-37-22(32)9-15-3-6-17(30)7-4-15/h3-7,19-21,23-27,29-31,33-35H,2,8-12H2,1H3

> <INCHI_KEY>
ANQGAHXFJKEEEO-UHFFFAOYSA-N

> <FORMULA>
C29H34O11

> <MOLECULAR_WEIGHT>
558.58

> <EXACT_MASS>
558.210111915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.85324474776512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.6052120910000007

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211027464375503

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495585351196407

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9807301251024754

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
139.40760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       6.861   7.086   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.657   6.126   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.999   4.625   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.441   4.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.372   2.545   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.888   2.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.346   0.694   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.325  -0.496   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.844  -0.243   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.385   1.198   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.904   1.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.445   2.892   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.964   3.145   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.506   4.587   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.527   5.776   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.025   4.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.566   6.281   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.588   7.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.129   8.912   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.648   9.164   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.189  10.606   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.626   7.975   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.085   6.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.882   0.261   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.401   0.513   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.341  -1.181   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.319  -2.370   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.822  -1.433   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.281  -2.875   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.039   3.421   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.499   3.421   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.651   2.136   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.166   2.545   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.038   1.585   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.097   4.084   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.188   4.932   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.539   4.625   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.882   6.126   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.269   6.794   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.269   8.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   11   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    9   29                                                  
CONECT   29   28                                                            
CONECT   30    6    3   31                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   31   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38    2   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
[3,4,5-Trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetic acid	Generator

Chemical Formula

C₂₉H₃₄O₁₁

Average Mass

558.5800 Da

Monoisotopic Mass

558.21011 Da

IUPAC Name

[3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Traditional Name

[3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

CC1=C2CC=C(COC3OC(COC(=O)CC4=CC=C(O)C=C4)C(O)C(O)C3O)C2C2OC(=O)C(=C)C2CC1O

InChI Identifier

InChI=1S/C29H34O11/c1-13-18-8-5-16(23(18)27-19(10-20(13)31)14(2)28(36)40-27)11-38-29-26(35)25(34)24(33)21(39-29)12-37-22(32)9-15-3-6-17(30)7-4-15/h3-7,19-21,23-27,29-31,33-35H,2,8-12H2,1H3

InChI Key

ANQGAHXFJKEEEO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Crepidiastrum lanceolatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
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	0.73	ALOGPS
logP	0.61	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	139.41 m³·mol⁻¹	ChemAxon
Polarizability	56.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

73817485

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (NP0227184)

MOL for NP0227184 ([3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D MOL for NP0227184 ([3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D SDF for NP0227184 ([3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D-SDF for NP0227184 ([3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

PDB for NP0227184 ([3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D PDB for NP0227184 ([3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

SMILES for NP0227184 ([3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

INCHI for NP0227184 ([3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

Structure for NP0227184 ([3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D Structure for NP0227184 ([3,4,5-trihydroxy-6-({5-hydroxy-6-methyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-9-yl}methoxy)oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)