NP-MRD: Showing NP-Card for (E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen (NP0063126)

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Record Information

Version

2.0

Created at

2022-04-28 07:36:23 UTC

Updated at

2022-04-28 07:36:24 UTC

NP-MRD ID

NP0063126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen

Description

ZINC85645844 belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. (E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen is found in Phebalium clavatum and Phebalium tuberculosum ssp. megaphyllum. Based on a literature review very few articles have been published on ZINC85645844.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209362D          

 27 29  0  0  1  0            999 V2000
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933    6.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    7.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.0331   -0.5184    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -0.1198    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    1.2872    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -1.0650   -0.5137 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5996   -0.6035   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.4133    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.0378   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.3186   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -0.7082    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -0.2804   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -0.1111    0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.2894    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    1.6202    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    2.7231    0.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    3.7944    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    3.4044    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    2.0311    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047    1.0824    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758   -0.2698    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458   -1.2121    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -2.5465    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907   -2.8721    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -4.1115    0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821   -1.9479    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517   -0.6527    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -2.2897    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -3.1992   -0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266   -1.5197    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.1282    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    1.9091    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.6762   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    1.4117   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018   -1.2038   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    0.3155   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -1.4231   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -1.3941    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    0.3060    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    1.8354   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    2.0396   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    1.1464   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -1.6615    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.0373   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    0.7162   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660    4.7963    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877    4.0948    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403    1.4024    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4704   -0.9165   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323   -3.3244    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -3.9649   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 25  2  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  4 26  1  0
 26 27  1  0
 13 12  1  0
 19 25  1  0
 16 17  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  1 28  1  0
  1 29  1  0
  4 33  1  6
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 21 48  1  0
 20 47  1  0
 18 46  1  0
 15 44  1  0
 16 45  1  0
 27 49  1  0
M  END


  Mrv1652304282209362D          

 27 29  0  0  1  0            999 V2000
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933    6.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    7.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0063126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H](CC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2)OO

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-13(2)17(27-23)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(22)26-20(15)21/h5,7-9,11-12,17,23H,1,4,6,10H2,2-3H3/b14-8+/t17-/m0/s1

> <INCHI_KEY>
ILYZUSHBLPOZIC-AAKUMTKESA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.401

> <EXACT_MASS>
370.141638428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.32443629040034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{[(2E,6S)-6-hydroperoxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.082230095666666

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.711318054709375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9232203437234623

> <JCHEM_POLAR_SURFACE_AREA>
78.13000000000001

> <JCHEM_REFRACTIVITY>
101.56690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2E,6S)-6-hydroperoxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  16.940   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668  17.710   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.668  19.250   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335  20.020   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.814  14.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.188  12.963   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.656  13.124   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
CONECT    1    2    7   11                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1                                                       
CONECT    8    2    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    1                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26                                                       
CONECT   26   25                                                            
CONECT   27   18                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₆

Average Mass

370.4010 Da

Monoisotopic Mass

370.14164 Da

IUPAC Name

9-{[(2E,6S)-6-hydroperoxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

9-{[(2E,6S)-6-hydroperoxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H](CC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2)OO

InChI Identifier

InChI=1S/C21H22O6/c1-13(2)17(27-23)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(22)26-20(15)21/h5,7-9,11-12,17,23H,1,4,6,10H2,2-3H3/b14-8+/t17-/m0/s1

InChI Key

ILYZUSHBLPOZIC-AAKUMTKESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Phebalium clavatum	Plant	KNApSAcK
Phebalium tuberculosum ssp. megaphyllum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Phenol ether
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Furan
Heteroaromatic compound
Hydroperoxide
Lactone
Peroxol
Ether
Alkyl hydroperoxide
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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	4.17	ALOGPS
logP	4.08	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.57 m³·mol⁻¹	ChemAxon
Polarizability	39.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

97043862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen (NP0063126)

MOL for NP0063126 ((E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen)

3D MOL for NP0063126 ((E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen)

3D SDF for NP0063126 ((E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen)

3D-SDF for NP0063126 ((E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen)

PDB for NP0063126 ((E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen)

3D PDB for NP0063126 ((E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen)

SMILES for NP0063126 ((E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen)

INCHI for NP0063126 ((E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen)

Structure for NP0063126 ((E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen)

3D Structure for NP0063126 ((E)-8-(6-Hydroperoxy-3,7-dimethylocta-2,7-dienyloxy)psoralen)