NP-MRD: Showing NP-Card for Trigochromene A (NP0331437)

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Record Information

Version

2.0

Created at

2023-01-12 08:00:38 UTC

Updated at

2024-09-03 04:15:44 UTC

NP-MRD ID

NP0331437

Natural Product DOI

https://doi.org/10.57994/0385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trigochromene A

Description

Trigochromene A belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on Trigochromene A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652301122309002D          

 42 46  0  0  1  0            999 V2000
    3.2505    1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5056    0.5248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7728    1.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    1.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -0.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959   -1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    1.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -0.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -1.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.7820    0.0000 O   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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
  4 26  1  6  0  0  0
  4 27  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END


  Mrv1652301122309002D          

 42 46  0  0  1  0            999 V2000
    3.2505    1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5056    0.5248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7728    1.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    1.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -0.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959   -1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    1.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -0.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -1.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.7820    0.0000 O   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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
  4 26  1  6  0  0  0
  4 27  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C12C3=C(OC)C(OC)=C(C=C3OC(C)(C)[C@@]1([H])[C@]1([H])C3=C(OC)C(OC)=C(C=C3OC(C)(C)[C@]21[H])C(C)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O8/c1-13(31)15-11-17-19(27(35-9)25(15)33-7)21-23(29(3,4)37-17)22-20-18(38-30(5,6)24(21)22)12-16(14(2)32)26(34-8)28(20)36-10/h11-12,21-24H,1-10H3/t21-,22?,23+,24+/m1/s1

> <INCHI_KEY>
JOWOHGRHGKTIKC-UMAJQQTDSA-N

> <FORMULA>
C30H36O8

> <MOLECULAR_WEIGHT>
524.61

> <EXACT_MASS>
524.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
57.26216858422775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,11R,12S)-16-acetyl-4,5,14,15-tetramethoxy-10,10,20,20-tetramethyl-9,19-dioxapentacyclo[10.8.0.0^{2,11}.0^{3,8}.0^{13,18}]icosa-3,5,7,13,15,17-hexaen-6-yl]ethan-1-one

> <JCHEM_LOGP>
3.077234184

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.780997372610607

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.178937381282157

> <JCHEM_PKA_STRONGEST_BASIC>
-4.126613417257009

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000002

> <JCHEM_REFRACTIVITY>
141.66799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,11R,12S)-16-acetyl-4,5,14,15-tetramethoxy-10,10,20,20-tetramethyl-9,19-dioxapentacyclo[10.8.0.0^{2,11}.0^{3,8}.0^{13,18}]icosa-3,5,7,13,15,17-hexaen-6-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JAN-23         0                                  
HETATM    1  C   UNK     0       6.068   3.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.588   3.222   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.424   4.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.266   1.839   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.544   0.980   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       7.043   2.437   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       8.080   0.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.939   2.153   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.262   3.536   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.121   4.814   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.476   2.048   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.335   3.326   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.871   3.222   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.153   0.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.689   0.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.367  -0.823   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.548   1.839   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.294  -0.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.758  -0.508   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.899  -1.786   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.362  -1.682   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.526  -3.213   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.883  -2.109   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.685  -0.299   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       4.524  -1.311   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.426   2.851   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       4.407   0.560   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       3.908  -0.897   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       2.870   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.011  -0.613   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.689  -1.996   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.830  -3.274   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.475  -0.508   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.384  -1.786   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.921  -1.682   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.203   0.875   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.739   0.980   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.598  -0.299   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.417   2.363   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.656   2.153   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.193   2.048   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.052   3.326   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   42                                             
CONECT    3    2                                                            
CONECT    4    2    5   26   27                                             
CONECT    5    4    6    7   24                                             
CONECT    6    5                                                            
CONECT    7    5    8   19                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18    7   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21    5   25   27                                             
CONECT   25   24                                                            
CONECT   26    4                                                            
CONECT   27    4   24   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   41                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41                                                       
CONECT   41   40   29   42                                                  
CONECT   42   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₈

Average Mass

524.6100 Da

Monoisotopic Mass

524.24102 Da

IUPAC Name

1-[(1R,11R,12S)-16-acetyl-4,5,14,15-tetramethoxy-10,10,20,20-tetramethyl-9,19-dioxapentacyclo[10.8.0.0^{2,11}.0^{3,8}.0^{13,18}]icosa-3,5,7,13,15,17-hexaen-6-yl]ethan-1-one

Traditional Name

1-[(1R,11R,12S)-16-acetyl-4,5,14,15-tetramethoxy-10,10,20,20-tetramethyl-9,19-dioxapentacyclo[10.8.0.0^{2,11}.0^{3,8}.0^{13,18}]icosa-3,5,7,13,15,17-hexaen-6-yl]ethanone

CAS Registry Number

Not Available

SMILES

[H]C12C3=C(OC)C(OC)=C(C=C3OC(C)(C)[C@@]1([H])[C@]1([H])C3=C(OC)C(OC)=C(C=C3OC(C)(C)[C@]21[H])C(C)=O)C(C)=O

InChI Identifier

InChI=1S/C30H36O8/c1-13(31)15-11-17-19(27(35-9)25(15)33-7)21-23(29(3,4)37-17)22-20-18(38-30(5,6)24(21)22)12-16(14(2)32)26(34-8)28(20)36-10/h11-12,21-24H,1-10H3/t21-,22?,23+,24+/m1/s1

InChI Key

JOWOHGRHGKTIKC-UMAJQQTDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	houljiang@126.com	Not Available	Not Available	2023-01-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	houljiang@126.com	Not Available	Not Available	2023-01-12	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.2, CDCl₃, simulated)	houljiang@126.com	Not Available	houlijiang	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
howii		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Secoiridoid-skeleton
Monoterpenoid
Aromatic monoterpenoid
Acetophenone
Aryl alkyl ketone
Aryl ketone
Anisole
Alkyl aryl ether
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Oxane
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	3.08	ChemAxon
pKa (Strongest Acidic)	15.18	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.67 m³·mol⁻¹	ChemAxon
Polarizability	57.26 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Trigochromene A (NP0331437)

MOL for NP0331437 (Trigochromene A)

3D MOL for NP0331437 (Trigochromene A)

3D SDF for NP0331437 (Trigochromene A)

3D-SDF for NP0331437 (Trigochromene A)

PDB for NP0331437 (Trigochromene A)

3D PDB for NP0331437 (Trigochromene A)

SMILES for NP0331437 (Trigochromene A)

INCHI for NP0331437 (Trigochromene A)

Structure for NP0331437 (Trigochromene A)

3D Structure for NP0331437 (Trigochromene A)