NP-MRD: Showing NP-Card for paratocarpin j (NP0190250)

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Record Information

Version

2.0

Created at

2022-09-04 06:53:26 UTC

Updated at

2022-09-04 06:53:27 UTC

NP-MRD ID

NP0190250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

paratocarpin j

Description

Paratocarpin j belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position. Thus, paratocarpin J is considered to be a flavonoid lipid molecule. paratocarpin j is found in Dorstenia mannii. Paratocarpin j is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520382D          

 30 34  0  0  0  0            999 V2000
   -2.9559   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -4.4877    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   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
    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
    2.1434   -0.4125    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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 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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
M  END

     RDKit          3D

 58 62  0  0  0  0  0  0  0  0999 V2000
   -6.5969    1.1135    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7263    0.8619    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0558    1.4075   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902   -0.6299    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241   -1.1415    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -0.3098   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -0.8305   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.1142   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.6300   -0.8378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3411   -1.9554   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -2.3768   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -3.4499   -1.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -1.4295   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -0.1053   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    0.8183    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    0.4135    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -0.9021    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -1.8513   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -3.1763   -0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -1.3765    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -0.3447    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255    1.0655    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    1.5678   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    1.9340    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942    1.3222    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    0.2760   -0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    1.1745   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463    1.7379   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    0.9761   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135    1.5326   -0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3347    1.8810    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8151    0.2016    2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512    1.3954    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656    2.4947   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8938    0.9304    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1134    1.1191   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621   -0.9020   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171   -1.0755    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -2.1768    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427   -1.1900    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -1.8445    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -0.8360   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -1.9023    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -2.6791   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.8563    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -3.9246   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386   -2.2670   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -1.8082    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.5839   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109   -0.4661    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    1.6947   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    2.5826   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    0.9544   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    1.4893    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    2.9287    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791    2.0023    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927    1.7924   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    2.7561   -1.3529 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  6  1  0
  6  7  2  0
  7  8  1  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 18  2  0
 18 19  1  0
 18 17  1  0
 17 16  2  0
 16 25  1  0
 25 22  1  0
 22 23  1  0
 22 24  1  0
 22 21  1  0
 21 20  1  0
 16 15  1  0
 15 14  2  0
 14 26  1  0
 30  2  1  0
 26  9  1  0
 29  6  1  0
 14 13  1  0
 20 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
 27 57  1  0
 28 58  1  0
  9 42  1  6
 10 43  1  0
 10 44  1  0
 19 46  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 21 49  1  0
 21 50  1  0
 20 47  1  0
 20 48  1  0
 15 45  1  0
M  END


  Mrv1533004231520382D          

 30 34  0  0  0  0            999 V2000
   -2.9559   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -4.4877    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   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
    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
    2.1434   -0.4125    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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 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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2=CC(=CC=C2O1)C1CC(=O)C2=C(O)C3=C(OC(C)(C)CC3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-24(2)9-7-15-11-14(5-6-18(15)29-24)19-12-17(26)22-21(28-19)13-20-16(23(22)27)8-10-25(3,4)30-20/h5-6,11,13,19,27H,7-10,12H2,1-4H3

> <INCHI_KEY>
QSAGUVMYNHRPAW-UHFFFAOYSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.494

> <EXACT_MASS>
408.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.433656966428515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-9-hydroxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-7-one

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.490113891

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.082698854212758

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.980349570665364

> <JCHEM_PKA_STRONGEST_BASIC>
-4.425348454883435

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
114.1896

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paratocarpin J

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -5.518  -6.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.528  -8.377   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.186  -4.353   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.196  -6.067   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   12                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    2                                                       
CONECT   13    8   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   17   30                                                  
CONECT   30   29   13                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₅

Average Mass

408.4940 Da

Monoisotopic Mass

408.19367 Da

IUPAC Name

5-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-9-hydroxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-7-one

Traditional Name

paratocarpin J

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2=CC(=CC=C2O1)C1CC(=O)C2=C(O)C3=C(OC(C)(C)CC3)C=C2O1

InChI Identifier

InChI=1S/C25H28O5/c1-24(2)9-7-15-11-14(5-6-18(15)29-24)19-12-17(26)22-21(28-19)13-20-16(23(22)27)8-10-25(3,4)30-20/h5-6,11,13,19,27H,7-10,12H2,1-4H3

InChI Key

QSAGUVMYNHRPAW-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
Dorstenia mannii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavanones

Alternative Parents

Substituents

3'-prenylated flavanone
6-prenylated flavanone
Pyranoflavonoid
3'-prenylated flavan
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140318 )

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	5.01	ALOGPS
logP	5.49	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	114.19 m³·mol⁻¹	ChemAxon
Polarizability	46.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for paratocarpin j (NP0190250)

MOL for NP0190250 (paratocarpin j)

3D MOL for NP0190250 (paratocarpin j)

3D SDF for NP0190250 (paratocarpin j)

3D-SDF for NP0190250 (paratocarpin j)

PDB for NP0190250 (paratocarpin j)

3D PDB for NP0190250 (paratocarpin j)

SMILES for NP0190250 (paratocarpin j)

INCHI for NP0190250 (paratocarpin j)

Structure for NP0190250 (paratocarpin j)

3D Structure for NP0190250 (paratocarpin j)