NP-MRD: Showing NP-Card for 4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol (NP0183360)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 22:15:00 UTC

Updated at

2022-09-03 22:15:01 UTC

NP-MRD ID

NP0183360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol

Description

4,14-Dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]Docosa-1(21),7,9,11(22),17,19-hexaene-6,8,16,18-tetrol 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. 4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol is found in Alternaria tenuissima. Based on a literature review very few articles have been published on 4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]Docosa-1(21),7,9,11(22),17,19-hexaene-6,8,16,18-tetrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200152D          

 26 32  0  0  0  0            999 V2000
    5.8433    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    1.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -0.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -3.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -2.3052    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
  6  7  2  0  0  0  0
  2  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  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 42 48  0  0  0  0  0  0  0  0999 V2000
    4.5998   -1.1392   -1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -1.0097   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -1.9339   -2.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -1.9166   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -0.9770   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.0639   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.0976   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    0.8510    0.1840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9199    0.4435    0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    1.0153    1.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5854    2.1846    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    0.9551    1.8711 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9149    1.0044    0.6484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5371    0.9380    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    1.8855    1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    1.9104    1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    0.9872    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553    1.0097    1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    0.0726    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    0.0424    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -1.0376   -0.6000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7298   -1.2092   -1.8250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4494   -0.0885   -2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -1.1698   -1.6321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6380   -0.9151   -0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9478   -0.4448   -0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -0.6175   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -2.6661   -2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -2.6652   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.8517   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -0.0766    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587    0.5483    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.6016    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    1.9880    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    2.6207    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    2.6435    2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    1.7007    2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -2.0161   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -1.8527   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -1.7462   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337   -1.8698    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579    0.2592   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2  7  1  0
  7  6  2  0
  6 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 25  1  0
 22 24  1  0
 20 21  1  0
  6  5  1  0
 10 12  1  0
 20 14  2  0
  8  7  1  0
 26 42  1  0
 25 41  1  1
 24 40  1  6
 22 39  1  6
 21 38  1  1
  4 29  1  0
  3 28  1  0
  1 27  1  0
 13 34  1  6
 12 33  1  1
 10 32  1  1
  8 30  1  6
  9 31  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
M  END


  Mrv1652309042200152D          

 26 32  0  0  0  0            999 V2000
    5.8433    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    1.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -0.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -3.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -2.3052    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
  6  7  2  0  0  0  0
  2  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  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2OC2C2C3=CC=C(O)C4=C3C(C3OC3C4O)C3=CC=C(O)C1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c21-7-3-1-5-9-12(18-20(26-18)15(23)13(7)9)6-2-4-8(22)14-10(6)11(5)17-19(25-17)16(14)24/h1-4,11-12,15-24H

> <INCHI_KEY>
XSDHEAABYNNUIQ-UHFFFAOYSA-N

> <FORMULA>
C20H16O6

> <MOLECULAR_WEIGHT>
352.342

> <EXACT_MASS>
352.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.84493692954712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,14-dioxaheptacyclo[10.8.1.1^{2,7}.0^{3,5}.0^{13,15}.0^{17,21}.0^{11,22}]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol

> <JCHEM_LOGP>
0.8571019493333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.101651238802896

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.493098884537398

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6204357425693052

> <JCHEM_POLAR_SURFACE_AREA>
105.98

> <JCHEM_REFRACTIVITY>
89.51620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,14-dioxaheptacyclo[10.8.1.1^{2,7}.0^{3,5}.0^{13,15}.0^{17,21}.0^{11,22}]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      10.908   4.353   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.990   3.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.460   3.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.542   2.056   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.154   0.643   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.684   0.467   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.602   1.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.131   1.526   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.049   2.763   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.743   0.113   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.355  -1.300   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.825  -1.123   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.296  -0.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.378  -2.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.990  -3.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.072  -4.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.542  -4.656   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.624  -5.893   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.930  -3.243   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.848  -2.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.236  -0.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.706  -0.417   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.176  -0.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.788  -1.653   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.400  -3.066   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.482  -4.303   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10   13                                                  
CONECT   13   12    6   14                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20    5   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   24                                                       
CONECT   24   23   22   25                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆O₆

Average Mass

352.3420 Da

Monoisotopic Mass

352.09469 Da

IUPAC Name

4,14-dioxaheptacyclo[10.8.1.1^{2,7}.0^{3,5}.0^{13,15}.0^{17,21}.0^{11,22}]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol

Traditional Name

4,14-dioxaheptacyclo[10.8.1.1^{2,7}.0^{3,5}.0^{13,15}.0^{17,21}.0^{11,22}]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol

CAS Registry Number

Not Available

SMILES

OC1C2OC2C2C3=CC=C(O)C4=C3C(C3OC3C4O)C3=CC=C(O)C1=C23

InChI Identifier

InChI=1S/C20H16O6/c21-7-3-1-5-9-12(18-20(26-18)15(23)13(7)9)6-2-4-8(22)14-10(6)11(5)17-19(25-17)16(14)24/h1-4,11-12,15-24H

InChI Key

XSDHEAABYNNUIQ-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
Alternaria tenuissima	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
Anthracene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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
logP	0.86	ChemAxon
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	105.98 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.52 m³·mol⁻¹	ChemAxon
Polarizability	34.84 Å³	ChemAxon
Number of Rings	7	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

162922296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol (NP0183360)

MOL for NP0183360 (4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol)

3D MOL for NP0183360 (4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol)

3D SDF for NP0183360 (4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol)

3D-SDF for NP0183360 (4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol)

PDB for NP0183360 (4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol)

3D PDB for NP0183360 (4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol)

SMILES for NP0183360 (4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol)

INCHI for NP0183360 (4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol)

Structure for NP0183360 (4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol)

3D Structure for NP0183360 (4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(20),7(22),8,10,17(21),18-hexaene-6,8,16,18-tetrol)