NP-MRD: Showing NP-Card for 14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione (NP0203128)

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Record Information

Version

2.0

Created at

2022-09-04 22:30:50 UTC

Updated at

2022-09-04 22:30:50 UTC

NP-MRD ID

NP0203128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione

Description

NSC401005 belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione is found in Hohenbuehelia robusta. Based on a literature review very few articles have been published on NSC401005.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200302D          

 26 31  0  0  0  0            999 V2000
    7.0801   -1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -0.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    1.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -1.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    2.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    3.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    1.4565    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 14 26  1  0  0  0  0
M  END

     RDKit          3D

 48 53  0  0  0  0  0  0  0  0999 V2000
   -2.6459   -1.5521    1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.5672    0.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3419   -2.3975   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   -2.0180    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -1.1931   -0.5555 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0105   -1.3044   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -0.4246   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.7092   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.1174    0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -1.9209   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -2.8132   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -2.5400   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -3.3970   -1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    0.7862    0.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9926    2.0023    0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    3.0208    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    4.1273    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    2.4436   -0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5067    2.9053    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    1.9714   -0.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9014    2.0901    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.7416   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -0.1854   -0.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2290    0.5116    0.0879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1357    0.2176   -0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9647    1.0139    0.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6545   -1.3629    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -0.9372    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -2.6144    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -2.0486   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -2.3608   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -3.4876   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -1.5702   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572   -2.1427   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -3.7338   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    0.6954    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    2.3985   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    3.9091    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    2.8942    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.1594   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    2.9099   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446    2.1758    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    0.3955    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    0.9204   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -0.3008   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.4471    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    0.6637   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    1.0634    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 25  1  0
 25 24  1  0
 24 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 19  1  0
 19 18  1  0
 18 26  1  0
 26 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14  7  1  0
  7  6  2  0
  6 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  2  0
 10  8  1  0
  8  9  2  0
 23  2  1  0
 16 18  1  0
  8  7  1  0
  6  5  1  0
 26 25  1  0
 23 24  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  3 32  1  0
  5 33  1  6
 25 47  1  6
 24 46  1  1
 20 40  1  6
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  6
 19 38  1  0
 19 39  1  0
 18 37  1  6
 26 48  1  1
 14 36  1  1
 11 35  1  0
 10 34  1  0
M  END


  Mrv1652309052200302D          

 26 31  0  0  0  0            999 V2000
    7.0801   -1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -0.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    1.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -1.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    2.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    3.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    1.4565    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC2C3C4C(CCC14)CC1C3C(OC1=O)C1=C2C(=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-8-7-25-19-16-12(22)4-5-13(23)17(16)20-15-11(21(24)26-20)6-9-2-3-10(8)14(9)18(15)19/h4-5,8-11,14-15,18-20H,2-3,6-7H2,1H3

> <INCHI_KEY>
SBDBJWBHRZQCQD-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.402

> <EXACT_MASS>
354.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99619999045917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-methyl-3,12-dioxahexacyclo[16.3.1.0^{4,21}.0^{5,10}.0^{11,20}.0^{15,19}]docosa-5(10),7-diene-2,6,9-trione

> <JCHEM_LOGP>
2.1980432996666672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.180710162482113

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
93.2003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
14-methyl-3,12-dioxahexacyclo[16.3.1.0^{4,21}.0^{5,10}.0^{11,20}.0^{15,19}]docosa-5(10),7-diene-2,6,9-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      13.216  -3.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.245  -1.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.747  -2.209   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.534  -1.260   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.519   0.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.173   0.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.705   1.909   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.201   2.237   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.733   3.705   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.164   1.099   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.632  -0.369   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.136  -0.697   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.604  -2.165   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.742   3.047   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.013   4.884   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.521   5.195   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.155   6.599   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.283   3.857   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.788   3.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.256   2.062   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.659   1.427   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.489  -0.103   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.900  -0.458   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.219   0.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.714   1.251   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.247   2.719   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14    7   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    2   24                                                  
CONECT   24   23   20   25                                                  
CONECT   25   24    5   26                                                  
CONECT   26   25   18   14                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₅

Average Mass

354.4020 Da

Monoisotopic Mass

354.14672 Da

IUPAC Name

14-methyl-3,12-dioxahexacyclo[16.3.1.0^{4,21}.0^{5,10}.0^{11,20}.0^{15,19}]docosa-5(10),7-diene-2,6,9-trione

Traditional Name

14-methyl-3,12-dioxahexacyclo[16.3.1.0^{4,21}.0^{5,10}.0^{11,20}.0^{15,19}]docosa-5(10),7-diene-2,6,9-trione

CAS Registry Number

Not Available

SMILES

CC1COC2C3C4C(CCC14)CC1C3C(OC1=O)C1=C2C(=O)C=CC1=O

InChI Identifier

InChI=1S/C21H22O5/c1-8-7-25-19-16-12(22)4-5-13(23)17(16)20-15-11(21(24)26-20)6-9-2-3-10(8)14(9)18(15)19/h4-5,8-11,14-15,18-20H,2-3,6-7H2,1H3

InChI Key

SBDBJWBHRZQCQD-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
Hohenbuehelia robusta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
1,4-anthraquinone
Naphthofuran
Oxepane
Gamma butyrolactone
Oxolane
Carboxylic acid ester
Ketone
Lactone
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.2	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.2 m³·mol⁻¹	ChemAxon
Polarizability	37 Å³	ChemAxon
Number of Rings	6	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

305191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

344218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione (NP0203128)

MOL for NP0203128 (14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione)

3D MOL for NP0203128 (14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione)

3D SDF for NP0203128 (14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione)

3D-SDF for NP0203128 (14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione)

PDB for NP0203128 (14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione)

3D PDB for NP0203128 (14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione)

SMILES for NP0203128 (14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione)

INCHI for NP0203128 (14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione)

Structure for NP0203128 (14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione)

3D Structure for NP0203128 (14-methyl-3,12-dioxahexacyclo[16.3.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁵,¹⁹]docosa-5(10),7-diene-2,6,9-trione)