NP-MRD: Showing NP-Card for 5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol (NP0318626)

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Record Information

Version

2.0

Created at

2022-09-11 19:13:55 UTC

Updated at

2022-09-11 19:13:55 UTC

NP-MRD ID

NP0318626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol

Description

Moracin P belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol is found in Morus alba, Morus cathayana and Morus wittiorum. Based on a literature review very few articles have been published on Moracin P.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221132D          

 24 27  0  0  1  0            999 V2000
    0.4323    0.3627    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
   -0.0980   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    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
    2.1434   -1.2375    0.0000 C   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
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  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
 10 17  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  5 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  6  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -4.2517    1.6066   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647    0.1342   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3654   -0.5569   -1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.4613   -1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -0.4338   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -0.2073   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -0.1931   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -0.0068   -0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -0.0798    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.0701    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    0.3220   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    0.4611   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    0.7149   -1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6871    0.3434    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.0918    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -0.0238    3.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -0.0412    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.3324    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.4080    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -0.6349    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -0.6482    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -0.8865    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565    0.0608    0.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6596   -0.3149    0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    2.2678   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403    1.8524   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    1.7779   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534   -0.2286   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398   -1.6478   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442   -0.0917   -2.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -0.0430   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.4150   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -0.0090   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7717    0.4501    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001   -0.2079    3.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -0.2380    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -0.4572    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -0.8022    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -1.9180    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -0.7682    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    1.0725    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -0.6163    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 23  2  1  0
  7 19  1  0
 17 10  1  0
  6  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  1
 24 42  1  0
 20 38  1  0
 18 37  1  0
  6 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
M  END


  Mrv1652309112221132D          

 24 27  0  0  1  0            999 V2000
    0.4323    0.3627    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
   -0.0980   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    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
    2.1434   -1.2375    0.0000 C   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
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  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
 10 17  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  5 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0318626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C(C[C@@H]1O)C=C1C=C(OC1=C2)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
QFUCSEIKNTUPPA-SFHVURJKSA-N

> <FORMULA>
C19H18O5

> <MOLECULAR_WEIGHT>
326.348

> <EXACT_MASS>
326.11542368

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.71445561697881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(11S)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol

> <JCHEM_LOGP>
3.0414990506666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.272315228978837

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.81692365644124

> <JCHEM_PKA_STRONGEST_BASIC>
-2.864663787497377

> <JCHEM_POLAR_SURFACE_AREA>
83.06

> <JCHEM_REFRACTIVITY>
88.66689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(11S)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.807   0.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.183  -1.037   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+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  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.578  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.348  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.888  -0.206   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.658   1.127   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.658  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.888  -2.874   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.658  -4.207   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.348  -2.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.133  -2.786   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   23                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10                                                       
CONECT   18    9   19                                                       
CONECT   19   18    7   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    5   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    2   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₅

Average Mass

326.3480 Da

Monoisotopic Mass

326.11542 Da

IUPAC Name

5-[(11S)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol

Traditional Name

5-[(11S)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C[C@@H]1O)C=C1C=C(OC1=C2)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m0/s1

InChI Key

QFUCSEIKNTUPPA-SFHVURJKSA-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
Morus alba	LOTUS Database	35616633
Morus cathayana	LOTUS Database	35616633
Morus wittiorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Benzofuran
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen 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
logP	3.04	ChemAxon
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.67 m³·mol⁻¹	ChemAxon
Polarizability	35.71 Å³	ChemAxon
Number of Rings	4	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

C00036158

Chemspider ID

82965046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102424959

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol (NP0318626)

MOL for NP0318626 (5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol)

3D MOL for NP0318626 (5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol)

3D SDF for NP0318626 (5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol)

3D-SDF for NP0318626 (5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol)

PDB for NP0318626 (5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol)

3D PDB for NP0318626 (5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol)

SMILES for NP0318626 (5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol)

INCHI for NP0318626 (5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol)

Structure for NP0318626 (5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol)

3D Structure for NP0318626 (5-[(11s)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol)