NP-MRD: Showing NP-Card for (3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid (NP0164510)

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Record Information

Version

2.0

Created at

2022-09-02 23:24:00 UTC

Updated at

2022-09-02 23:24:00 UTC

NP-MRD ID

NP0164510

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid

Description

(3R,4S)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]Icosa-1(19),2(20),6,8,10,12,14,17-octaene-4-carboxylic acid belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. Based on a literature review very few articles have been published on (3R,4S)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]Icosa-1(19),2(20),6,8,10,12,14,17-octaene-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201242D          

 27 31  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 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
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 20  1  0  0  0  0
 14 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END

     RDKit          3D

 39 43  0  0  0  0  0  0  0  0999 V2000
   -4.1124    3.0713    0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    2.4538    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    3.1863    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    2.5583    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.1022    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    0.4810    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -0.8821    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -1.5041    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -2.8832   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070   -3.4774   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -3.6189   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -3.0195   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -1.6525   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -1.0428   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -1.7846   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -1.1542   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    0.2499   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    0.7940   -0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    0.9828    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    0.3506    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.7507    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    0.5841   -0.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3149    1.2590    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    0.6314    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    2.5911   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    1.3087    0.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0736    1.7437    1.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    4.2701    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    3.1144    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -4.4815   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -4.6957   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -3.6958   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -2.8480   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354   -1.7339   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    1.6656   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    0.6458   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    2.8394   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    2.2124   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    1.1290    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 22  1  0
 22 21  1  0
 21  8  1  0
  8  7  2  0
  7 13  1  0
 13 12  2  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  5  6  2  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
  6 26  1  0
  9  8  1  0
 20 14  1  0
  6  7  1  0
  2 19  1  0
 27 39  1  0
 26 38  1  6
 22 36  1  6
 12 32  1  0
 11 31  1  0
 10 30  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
  4 29  1  0
  3 28  1  0
 25 37  1  0
M  END


  Mrv1652309032201242D          

 27 31  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 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
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 20  1  0  0  0  0
 14 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0164510

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](OC2=C3C(=CC=C2O)C2=CC=C(O)C4=C2C(C=CC4=O)=C13)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H12O7/c21-10-4-1-7-8-2-6-12(23)18-15(8)14(17(24)19(27-18)20(25)26)9-3-5-11(22)16(10)13(7)9/h1-6,17,19,21,23-24H,(H,25,26)/t17-,19+/m1/s1

> <INCHI_KEY>
SRAOLIZIJYDHTE-MJGOQNOKSA-N

> <FORMULA>
C20H12O7

> <MOLECULAR_WEIGHT>
364.309

> <EXACT_MASS>
364.058302726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.02073669988852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1^{2,6}.0^{15,19}.0^{10,20}]icosa-1,6(20),7,9,11,13,15(19),17-octaene-4-carboxylic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.5920630526666666

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.537499713915023

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.238636725438222

> <JCHEM_PKA_STRONGEST_BASIC>
-3.620984950947551

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
94.49139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1^{2,6}.0^{15,19}.0^{10,20}]icosa-1,6(20),7,9,11,13,15(19),17-octaene-4-carboxylic acid

> <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  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   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    2   20                                                  
CONECT   20   19    5   14                                                  
CONECT   21    8   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22    6   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Value	Source
(3R,4S)-3,7,14-Trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1,.0,.0,]icosa-1(19),2(20),6,8,10,12,14,17-octaene-4-carboxylate	Generator

Chemical Formula

C₂₀H₁₂O₇

Average Mass

364.3090 Da

Monoisotopic Mass

364.05830 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC2=C3C(=CC=C2O)C2=CC=C(O)C4=C2C(C=CC4=O)=C13)C(O)=O

InChI Identifier

InChI=1S/C20H12O7/c21-10-4-1-7-8-2-6-12(23)18-15(8)14(17(24)19(27-18)20(25)26)9-3-5-11(22)16(10)13(7)9/h1-6,17,19,21,23-24H,(H,25,26)/t17-,19+/m1/s1

InChI Key

SRAOLIZIJYDHTE-MJGOQNOKSA-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 phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
Phenalen-1-one
Naphthopyran
Phenalen
2-naphthol
2-benzopyran
1-benzopyran
Naphthalene
Benzopyran
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Pyran
Hydroxy acid
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
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

163058788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid (NP0164510)

MOL for NP0164510 ((3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid)

3D MOL for NP0164510 ((3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid)

3D SDF for NP0164510 ((3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid)

3D-SDF for NP0164510 ((3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid)

PDB for NP0164510 ((3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid)

3D PDB for NP0164510 ((3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid)

SMILES for NP0164510 ((3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid)

INCHI for NP0164510 ((3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid)

Structure for NP0164510 ((3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid)

3D Structure for NP0164510 ((3r,4s)-3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.1²,⁶.0¹⁵,¹⁹.0¹⁰,²⁰]icosa-1,6,8,10(20),11(19),12,14,17-octaene-4-carboxylic acid)