NP-MRD: Showing NP-Card for 6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione (NP0325279)

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Record Information

Version

2.0

Created at

2022-09-12 05:54:36 UTC

Updated at

2022-09-12 05:54:36 UTC

NP-MRD ID

NP0325279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione

Description

176050-43-4 Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. 6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione is found in Ehretia monopyrena. Based on a literature review very few articles have been published on 176050-43-4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207542D          

 26 29  0  0  0  0            999 V2000
    1.4160    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -2.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.3147    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
  2  4  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.8184    0.8256    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.4656   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -0.4476   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    0.9592    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    0.6519   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -0.1005   -0.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7334   -1.4568    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -2.4167   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -1.5014    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -0.5506    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.5727    2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    1.6102    2.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    0.4437    1.1090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2227    1.7194    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    2.0211   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    3.4773   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    1.0668   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.2874   -1.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0141   -1.0810   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -1.7426   -1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -2.4794   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -3.1632   -1.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -2.5752    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -1.9284    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -1.1785    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.5327    1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    0.0522    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991    0.7955    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    1.8039    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278    0.1167   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -1.3612   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010   -0.8106   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    1.6463    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    0.0417   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    1.5995   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -2.3452    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -0.6171    3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    2.5549    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    1.6384    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    3.8267   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    4.0116   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    3.6454   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    1.2822   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.7544   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -1.6959   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555   -2.6847   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420   -3.1546    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -1.9625    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  6  5  1  6
  6 18  1  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 14  1  0
 14 13  1  0
 13 26  1  1
 26 25  1  0
 25 24  2  0
 24 23  1  0
 23 21  2  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  2  0
  9  7  1  0
  7  8  2  0
 13  6  1  0
 19 25  1  0
  7  6  1  0
 19 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 18 44  1  6
 17 43  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 14 38  1  0
 14 39  1  0
 24 48  1  0
 23 47  1  0
 22 46  1  0
 20 45  1  0
 10 37  1  0
  9 36  1  0
M  END


  Mrv1652309122207542D          

 26 29  0  0  0  0            999 V2000
    1.4160    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -2.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.3147    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
  2  4  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC12C3C=C(C)CC1(OC1=CC=C(O)C=C31)C(=O)C=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-8,10-11,17,23H,9,12H2,1-3H3

> <INCHI_KEY>
HBDVLYQTRSOPRO-UHFFFAOYSA-N

> <FORMULA>
C22H22O4

> <MOLECULAR_WEIGHT>
350.414

> <EXACT_MASS>
350.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.34170294609238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7,12,16-pentaene-11,14-dione

> <JCHEM_LOGP>
4.561267113666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.789132507326897

> <JCHEM_PKA_STRONGEST_BASIC>
-4.910546596377251

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
101.83519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7,12,16-pentaene-11,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.643   2.026   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.177   2.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.824   3.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.064   0.906   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.321  -0.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.952  -1.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.979  -2.725   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.556  -4.401   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.347  -2.116   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.017  -0.612   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.154   0.426   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.738   2.042   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.622  -0.040   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.495  -0.679   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.601  -2.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.228  -3.287   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.762  -3.227   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.298  -3.122   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.310  -1.961   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.693  -2.638   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.971  -1.779   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.425  -2.442   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.866  -0.242   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.483   0.435   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.205  -0.425   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.044   0.587   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13   18                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14   26                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    6   19                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25   13                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₄

Average Mass

350.4140 Da

Monoisotopic Mass

350.15181 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC12C3C=C(C)CC1(OC1=CC=C(O)C=C31)C(=O)C=CC2=O

InChI Identifier

InChI=1S/C22H22O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-8,10-11,17,23H,9,12H2,1-3H3

InChI Key

HBDVLYQTRSOPRO-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
Ehretia monopyrena	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Aromatic monoterpenoid
Monoterpenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Ketone
Ether
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	4.56	ChemAxon
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-4.9	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

154382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione (NP0325279)

MOL for NP0325279 (6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione)

3D MOL for NP0325279 (6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione)

3D SDF for NP0325279 (6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione)

3D-SDF for NP0325279 (6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione)

PDB for NP0325279 (6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione)

3D PDB for NP0325279 (6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione)

SMILES for NP0325279 (6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione)

INCHI for NP0325279 (6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione)

Structure for NP0325279 (6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione)

3D Structure for NP0325279 (6-hydroxy-16-methyl-10-(3-methylbut-2-en-1-yl)-2-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7,12,16-pentaene-11,14-dione)