NP-MRD: Showing NP-Card for 2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione (NP0178248)

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Record Information

Version

2.0

Created at

2022-09-03 16:12:42 UTC

Updated at

2022-09-03 16:12:42 UTC

NP-MRD ID

NP0178248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione

Description

2,5,7,11-Tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]Icosa-3(8),4,6-triene-9,13,20-trione belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on 2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]Icosa-3(8),4,6-triene-9,13,20-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218122D          

 28 31  0  0  0  0            999 V2000
   -0.4418    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -1.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -0.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132   -1.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775    1.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    1.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -0.0422    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.3744    0.3550   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    0.2219    0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3330   -1.1057   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -1.6692    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -1.8824   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -0.7633   -0.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7418    0.4632   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    1.7990   -0.2270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3350    2.1803   -1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736    2.7654    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933    2.4430    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    3.5498    0.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    1.3333   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.7320    0.7555 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3047    1.5288   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    2.4487   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    0.2620    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    0.2389   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    1.3779   -0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.9659   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -2.1013    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891   -3.3353    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -2.0451    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -0.8815    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -0.7945    0.9665 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6493   -1.8257    1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    0.5507    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.6414    2.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    0.3464   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -0.5064    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997    1.2851    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.0446    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528   -1.7711   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -1.0605   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -1.2355    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -2.7377    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -2.8124   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -2.0114   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -0.7613   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755    0.4324    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.3951   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    3.1551   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    2.8475    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    3.7858   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.6815    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9271    1.3219   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -0.9881   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -3.9757   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -2.9464    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -2.0101    2.3935 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  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  2  0
 13  2  1  0
 27 14  1  0
 25  6  1  0
 24 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  6
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 14 45  1  1
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
M  END


  Mrv1652309032218122D          

 28 31  0  0  0  0            999 V2000
   -0.4418    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -1.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -0.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132   -1.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775    1.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    1.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -0.0422    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0178248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCC2CC(O)(CC(=O)O1)C1C(=O)C3=C(O)C=C(O)C=C3C2(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c1-9-3-2-4-10-7-19(26,8-14(23)28-9)16-17(24)15-12(20(10,27)18(16)25)5-11(21)6-13(15)22/h5-6,9-10,16,21-22,26-27H,2-4,7-8H2,1H3

> <INCHI_KEY>
SULZYUZOGJXPLI-UHFFFAOYSA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.874460272109346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1^{2,10}.0^{3,8}]icosa-3,5,7-triene-9,13,20-trione

> <JCHEM_LOGP>
1.727100905

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.2545955700633

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.620627551918376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2905636587734

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
95.64849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1^{2,10}.0^{3,8}]icosa-3,5,7-triene-9,13,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.825   0.791   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.714   0.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.900   2.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.105   3.344   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.685   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.930   2.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.733   1.178   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.071  -0.398   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.590  -1.848   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.210  -1.731   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.699  -2.138   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.185  -3.590   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.775  -0.860   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.624  -0.895   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.193  -1.328   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.524  -2.832   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.422  -0.287   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.906  -0.699   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.291  -2.190   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.005   0.380   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.619   1.871   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.718   2.951   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.135   2.283   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.037   1.204   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.473   1.730   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.962   3.191   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.052   0.395   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.517  -0.079   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    2                                                       
CONECT   14    8   15   27                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24    6   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   14   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₈

Average Mass

390.3880 Da

Monoisotopic Mass

390.13147 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CCCC2CC(O)(CC(=O)O1)C1C(=O)C3=C(O)C=C(O)C=C3C2(O)C1=O

InChI Identifier

InChI=1S/C20H22O8/c1-9-3-2-4-10-7-19(26,8-14(23)28-9)16-17(24)15-12(20(10,27)18(16)25)5-11(21)6-13(15)22/h5-6,9-10,16,21-22,26-27H,2-4,7-8H2,1H3

InChI Key

SULZYUZOGJXPLI-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 naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Tetralin
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
1,3-diketone
1,3-dicarbonyl compound
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

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

162814805

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione (NP0178248)

MOL for NP0178248 (2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione)

3D MOL for NP0178248 (2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione)

3D SDF for NP0178248 (2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione)

3D-SDF for NP0178248 (2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione)

PDB for NP0178248 (2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione)

3D PDB for NP0178248 (2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione)

SMILES for NP0178248 (2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione)

INCHI for NP0178248 (2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione)

Structure for NP0178248 (2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione)

3D Structure for NP0178248 (2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.1²,¹⁰.0³,⁸]icosa-3,5,7-triene-9,13,20-trione)