NP-MRD: Showing NP-Card for {8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid (NP0237662)

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Record Information

Version

2.0

Created at

2022-09-06 20:52:30 UTC

Updated at

2022-09-06 20:52:30 UTC

NP-MRD ID

NP0237662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid

Description

SCHEMBL9266494 belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. {8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid is found in Xestospongia testudinaria. Based on a literature review very few articles have been published on SCHEMBL9266494.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222522D          

 29 33  0  0  0  0            999 V2000
    2.4329   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -1.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    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  2  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  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 14 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  END

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -2.0300   -0.4180   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -0.3266    0.0646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5557   -1.7578    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -2.4867    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -1.6859    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949   -2.1787    0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -0.2799    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    0.7052    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    1.8129    1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    1.6392    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    0.3533    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    2.4086    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    3.6030    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.7611    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    2.4996    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    1.9536   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    2.6785   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    4.0002    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    2.0655   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    0.7562   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    0.0599   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.2805   -1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -2.5018   -0.2468 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3935   -2.0069    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -3.4950   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -3.3633   -0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    0.6275   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -0.0995   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    0.4567    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    0.5553   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.2051   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236   -0.5751   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -1.8378    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -2.2676   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -3.3830    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -2.9056   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830    0.5430    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    3.5098    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    4.5374    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    2.6663   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.3060   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263   -4.3303   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.1135   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 29  2  0
 29 28  1  0
 28 27  2  0
 27 21  1  0
 21 22  1  0
 22 23  1  0
 23 26  1  0
 23 24  2  0
 23 25  2  0
 21 20  2  0
 20 19  1  0
 19 17  2  0
 17 18  1  0
 17 16  1  0
 16 15  2  0
 11  2  1  0
 15 14  1  0
 29  2  1  0
 16 27  1  0
 11  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
 28 43  1  0
 26 42  1  0
 20 41  1  0
 19 40  1  0
 18 39  1  0
 15 38  1  0
M  END


  Mrv1652309062222522D          

 29 33  0  0  0  0            999 V2000
    2.4329   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -1.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    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  2  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  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 14 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC(=O)C3=COC(=C13)C(=O)C1=C2C=C2C(OS(O)(=O)=O)=CC=C(O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O8S/c1-20-5-4-15(22)12-8-27-19(17(12)20)18(23)11-6-9-10(7-13(11)20)16(3-2-14(9)21)28-29(24,25)26/h2-3,6-8,21H,4-5H2,1H3,(H,24,25,26)

> <INCHI_KEY>
OIBVHMHPAKLZEG-UHFFFAOYSA-N

> <FORMULA>
C20H14O8S

> <MOLECULAR_WEIGHT>
414.38

> <EXACT_MASS>
414.040938585

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.72157450213613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-2(11),3,5,7,9,13(20),15-heptaen-5-yl}oxidanesulfonic acid

> <JCHEM_LOGP>
0.4144294697506854

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.24161323863725

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2783120677849036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.211188345835748

> <JCHEM_POLAR_SURFACE_AREA>
131.10999999999999

> <JCHEM_REFRACTIVITY>
111.25199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-2(11),3,5,7,9,13(20),15-heptaen-5-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.541  -1.891   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.264  -1.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.944  -2.537   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.479  -3.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.335  -1.982   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.130  -2.458   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.655   2.016   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.122  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      10.122  -3.080   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      11.455  -3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.352  -4.414   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.892  -1.746   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11   29                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7    2                                                  
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   21   16   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   14    2                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₄O₈S

Average Mass

414.3800 Da

Monoisotopic Mass

414.04094 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC12CCC(=O)C3=COC(=C13)C(=O)C1=C2C=C2C(OS(O)(=O)=O)=CC=C(O)C2=C1

InChI Identifier

InChI=1S/C20H14O8S/c1-20-5-4-15(22)12-8-27-19(17(12)20)18(23)11-6-9-10(7-13(11)20)16(3-2-14(9)21)28-29(24,25)26/h2-3,6-8,21H,4-5H2,1H3,(H,24,25,26)

InChI Key

OIBVHMHPAKLZEG-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
Xestospongia testudinaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthofuran
1-naphthol
Naphthalene
Arylsulfate
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Heteroaromatic compound
Organic sulfuric acid or derivatives
Furan
Ketone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

15616113

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid (NP0237662)

MOL for NP0237662 ({8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid)

3D MOL for NP0237662 ({8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid)

3D SDF for NP0237662 ({8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid)

3D-SDF for NP0237662 ({8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid)

PDB for NP0237662 ({8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid)

3D PDB for NP0237662 ({8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid)

SMILES for NP0237662 ({8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid)

INCHI for NP0237662 ({8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid)

Structure for NP0237662 ({8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid)

3D Structure for NP0237662 ({8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl}oxidanesulfonic acid)