NP-MRD: Showing NP-Card for 12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione (NP0307703)

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Record Information

Version

2.0

Created at

2022-09-11 01:00:59 UTC

Updated at

2022-09-11 01:00:59 UTC

NP-MRD ID

NP0307703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione

Description

12-Hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]Nonadeca-2,5(9),7,11,13-pentaene-4,10,16-trione belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones. Based on a literature review very few articles have been published on 12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]Nonadeca-2,5(9),7,11,13-pentaene-4,10,16-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203012D          

 25 29  0  0  0  0            999 V2000
    6.2720   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5102    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062   -0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    2.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -0.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    2.4283    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  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 10 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          3D

 39 43  0  0  0  0  0  0  0  0999 V2000
    6.3545    0.7126   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    0.4677   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.0700    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.0405    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    0.3021   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482    0.5874   -1.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.2982   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    0.6082   -2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.0703    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.4260    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -0.7690    2.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -1.1122    3.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -0.7593    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.4193    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -0.0690   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.2451   -1.5797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5502    1.3424   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    1.0541   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -0.3605    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3144   -0.7236    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -1.2396   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -2.1518   -1.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.9285   -1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -0.4081    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -0.7085    2.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -0.2189   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    1.1170   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    1.5243   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -0.1270    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -1.2092    4.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -1.0285    2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289    0.2925   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    2.3355   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    1.3512   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    1.1589   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    1.7419    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -0.1503    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834   -1.8201    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171   -0.4687    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 21 23  1  0
 10 24  1  0
 24 25  2  0
  6  2  1  0
 15  9  1  0
 23 16  1  0
 24  4  1  0
 19 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
 12 30  1  0
 13 31  1  0
 16 32  1  6
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
M  END


  Mrv1652309112203012D          

 25 29  0  0  0  0            999 V2000
    6.2720   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5102    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062   -0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    2.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -0.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    2.4283    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  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 10 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0307703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(O1)C(=O)C1=C(C(O)=CC3=C1C1CCC3(C)C(=O)O1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O6/c1-7-5-8-15(21)13-10(20)6-9-12(14(13)16(22)17(8)24-7)11-3-4-19(9,2)18(23)25-11/h5-6,11,20H,3-4H2,1-2H3

> <INCHI_KEY>
YPBDUMRCCWWRCM-UHFFFAOYSA-N

> <FORMULA>
C19H14O6

> <MOLECULAR_WEIGHT>
338.315

> <EXACT_MASS>
338.079038171

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.08708651784021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0^{2,14}.0^{3,11}.0^{5,9}]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione

> <JCHEM_LOGP>
3.1896217989999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.95675697860212

> <JCHEM_PKA_STRONGEST_BASIC>
-3.088155278090804

> <JCHEM_POLAR_SURFACE_AREA>
93.81

> <JCHEM_REFRACTIVITY>
86.91889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0^{2,14}.0^{3,11}.0^{5,9}]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      11.708  -0.324   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.286   0.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.928   1.765   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.393   1.888   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.802   0.466   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.972  -0.536   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.275   0.267   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.684  -1.155   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.339   1.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.930   2.912   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.994   4.135   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.586   5.557   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.467   3.936   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.876   2.514   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.812   1.291   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.221  -0.131   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.393   0.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.769   1.344   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.349   2.315   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.413   3.538   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.758   0.893   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.769   0.694   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.694  -0.330   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.457   3.111   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.049   4.533   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24   10    4   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₄O₆

Average Mass

338.3150 Da

Monoisotopic Mass

338.07904 Da

IUPAC Name

12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0^{2,14}.0^{3,11}.0^{5,9}]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione

Traditional Name

12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0^{2,14}.0^{3,11}.0^{5,9}]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(O1)C(=O)C1=C(C(O)=CC3=C1C1CCC3(C)C(=O)O1)C2=O

InChI Identifier

InChI=1S/C19H14O6/c1-7-5-8-15(21)13-10(20)6-9-12(14(13)16(22)17(8)24-7)11-3-4-19(9,2)18(23)25-11/h5-6,11,20H,3-4H2,1-2H3

InChI Key

YPBDUMRCCWWRCM-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tanshinones, isotanshinones, and derivatives

Alternative Parents

Substituents

Isotanshinone skeleton
Phenanthrol
Naphthopyran
Phenanthrene
Naphthofuran
Benzopyran
Isochromane
Naphthalene
2-benzopyran
Tetralin
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Delta valerolactone
Delta_valerolactone
Oxane
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Furan
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
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	3.19	ChemAxon
pKa (Strongest Acidic)	7.96	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.81 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.92 m³·mol⁻¹	ChemAxon
Polarizability	34.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

12136598

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione (NP0307703)

MOL for NP0307703 (12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione)

3D MOL for NP0307703 (12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione)

3D SDF for NP0307703 (12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione)

3D-SDF for NP0307703 (12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione)

PDB for NP0307703 (12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione)

3D PDB for NP0307703 (12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione)

SMILES for NP0307703 (12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione)

INCHI for NP0307703 (12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione)

Structure for NP0307703 (12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione)

3D Structure for NP0307703 (12-hydroxy-7,15-dimethyl-6,17-dioxapentacyclo[13.2.2.0²,¹⁴.0³,¹¹.0⁵,⁹]nonadeca-2(14),3(11),5(9),7,12-pentaene-4,10,16-trione)