NP-MRD: Showing NP-Card for 6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone (NP0194433)

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Record Information

Version

2.0

Created at

2022-09-04 12:05:15 UTC

Updated at

2022-09-04 12:05:16 UTC

NP-MRD ID

NP0194433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone

Description

6,16,27-Triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]Triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-3,10,13,20,23,30-hexone belongs to the class of organic compounds known as triphenylenes. Triphenylenes are compounds containing a triphenylene moiety, which consists of four fused benzene rings forming a 9,10-benzo[l]phenanthrene. 6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone is found in Dianella revoluta. 6,16,27-Triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]Triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-3,10,13,20,23,30-hexone is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500172D          

 51 57  0  0  0  0            999 V2000
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 50 51  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241500172D          

 51 57  0  0  0  0            999 V2000
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    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -3.4914    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 29 45  1  0  0  0  0
 45 46  2  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  2  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(C)C=C2C(=O)C3=C4C(=O)C5=CC(C)=C(C(C)=O)C(O)=C5C(=O)C4=C4C(=O)C5=C(O)C(C(C)=O)=C(C)C=C5C(=O)C4=C3C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H24O12/c1-10-7-16-22(34(46)19(10)13(4)40)37(49)28-25(31(16)43)26-29(38(50)23-17(32(26)44)8-11(2)20(14(5)41)35(23)47)30-27(28)33(45)18-9-12(3)21(15(6)42)36(48)24(18)39(30)51/h7-9,46-48H,1-6H3

> <INCHI_KEY>
SLIWXLDUOMWBMP-UHFFFAOYSA-N

> <FORMULA>
C39H24O12

> <MOLECULAR_WEIGHT>
684.609

> <EXACT_MASS>
684.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
71.0002107048892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
6.793189742894466

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.107727968423515

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1441796854122925

> <JCHEM_PKA_STRONGEST_BASIC>
4.365150615646552

> <JCHEM_POLAR_SURFACE_AREA>
214.31999999999996

> <JCHEM_REFRACTIVITY>
183.6117

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.486  -5.184   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.486  -2.516   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.796  -1.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.186  -2.516   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.726  -2.516   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.116  -1.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.656  -3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.426  -2.516   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.426  -5.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.116  -6.517   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.036  -6.517   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.806  -7.851   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.496  -6.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.726  -7.851   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.496  -9.185   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.036  -9.185   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.726 -10.518   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.496 -11.852   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.036 -11.852   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.726 -13.186   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.496 -14.519   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.726 -15.853   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.036 -14.519   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.186 -13.186   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.416 -14.519   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.416 -11.852   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.186 -10.518   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.416  -9.185   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.876  -9.185   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.186  -7.851   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.416  -6.517   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.876  -6.517   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.106  -7.851   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.796  -6.517   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   50                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   49                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   46                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   15   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   12   29                                                  
CONECT   29   28   30   45                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   42                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   32   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   29   46                                                  
CONECT   46   45   11   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    8   50                                                  
CONECT   50   49    4   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₂₄O₁₂

Average Mass

684.6090 Da

Monoisotopic Mass

684.12678 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(C)C=C2C(=O)C3=C4C(=O)C5=CC(C)=C(C(C)=O)C(O)=C5C(=O)C4=C4C(=O)C5=C(O)C(C(C)=O)=C(C)C=C5C(=O)C4=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C39H24O12/c1-10-7-16-22(34(46)19(10)13(4)40)37(49)28-25(31(16)43)26-29(38(50)23-17(32(26)44)8-11(2)20(14(5)41)35(23)47)30-27(28)33(45)18-9-12(3)21(15(6)42)36(48)24(18)39(30)51/h7-9,46-48H,1-6H3

InChI Key

SLIWXLDUOMWBMP-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Dianella revoluta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triphenylenes. Triphenylenes are compounds containing a triphenylene moiety, which consists of four fused benzene rings forming a 9,10-benzo[l]phenanthrene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Triphenylenes

Direct Parent

Triphenylenes

Alternative Parents

Substituents

Triphenylene
Anthracene
1-naphthol
Acetophenone
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Vinylogous acid
Ketone
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.17	ALOGPS
logP	6.79	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.14	ChemAxon
pKa (Strongest Basic)	4.37	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	214.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	183.61 m³·mol⁻¹	ChemAxon
Polarizability	71 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

101967038

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone (NP0194433)

MOL for NP0194433 (6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone)

3D MOL for NP0194433 (6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone)

3D SDF for NP0194433 (6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone)

3D-SDF for NP0194433 (6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone)

PDB for NP0194433 (6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone)

3D PDB for NP0194433 (6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone)

SMILES for NP0194433 (6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone)

INCHI for NP0194433 (6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone)

Structure for NP0194433 (6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone)

3D Structure for NP0194433 (6,16,27-triacetyl-5,15,28-trihydroxy-7,17,26-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone)