NP-MRD: Showing NP-Card for Dulcisisoflavone (NP0074238)

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Record Information

Version

2.0

Created at

2022-04-28 19:24:00 UTC

Updated at

2022-04-28 19:24:00 UTC

NP-MRD ID

NP0074238

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dulcisisoflavone

Description

Dulcisisoflavone is found in Garcinia dulcis .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007462D          

 30 34  0  0  0  0            999 V2000
    4.4507   -0.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    2.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   -0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160   -0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132   -0.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0310    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6050   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8494   -0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  4 15  2  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 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 17 18  2  0  0  0  0
 22 21  1  0  0  0  0
 22 20  1  0  0  0  0
 22  5  1  0  0  0  0
  1 22  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 30 29  1  0  0  0  0
 30 28  1  0  0  0  0
 30 24  1  0  0  0  0
 23 30  1  0  0  0  0
 27 17  1  0  0  0  0
 26 12  1  0  0  0  0
M  END

     RDKit          3D

 56 60  0  0  0  0  0  0  0  0999 V2000
   -6.5285    1.8429    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    0.7976    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4445    0.5407   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -0.4832    1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -0.3517    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -0.1475    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -0.7678    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0049   -2.5375    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -3.1701    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -2.5793    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -3.2561    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -2.6101   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -3.3680    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -1.2836   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3379   -1.2536   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -0.5780   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    0.6291   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.7116   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533    1.4956   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    2.8543   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    1.7748    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.8815   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -0.5981   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    0.2452   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.8606   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    0.6605   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    1.2733   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879    1.3362    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639    2.2680    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382    2.6079    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2898    0.4355    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3119   -0.4090   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6725    1.3884   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888   -1.3315    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -0.6154    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840    0.5122    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -1.2663    2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230   -1.4052    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -3.0638    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -4.2992    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -3.0712   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    2.7490   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    3.4892   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    3.3934   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    1.6974    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.8038    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    1.0891    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    1.3540   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6758    1.1717    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397   -1.0388   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -0.8636   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    0.3910   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    1.4974   -2.0487 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 29  2  0
 29 30  1  0
 29 28  1  0
 28 27  2  0
 27  8  1  0
  8  7  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 18 17  1  0
 17 16  2  0
 16 26  1  0
 26 25  1  0
 25 22  1  0
 22 23  1  0
 22 24  1  0
 22 21  1  0
 16 14  1  0
 14 15  1  0
 14 13  2  0
 30  2  1  0
 19  9  1  0
 21 17  1  0
  7  6  1  0
 13 12  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
 28 56  1  0
 27 55  1  0
  7 41  1  0
 10 42  1  0
 26 53  1  0
 26 54  1  0
 25 51  1  0
 25 52  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 15 44  1  0
 13 43  1  0
M  END


  Mrv1652309272007462D          

 30 34  0  0  0  0            999 V2000
    4.4507   -0.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    2.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   -0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160   -0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132   -0.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0310    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6051    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6050   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8494   -0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  4 15  2  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 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 17 18  2  0  0  0  0
 22 21  1  0  0  0  0
 22 20  1  0  0  0  0
 22  5  1  0  0  0  0
  1 22  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 30 29  1  0  0  0  0
 30 28  1  0  0  0  0
 30 24  1  0  0  0  0
 23 30  1  0  0  0  0
 27 17  1  0  0  0  0
 26 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2=C(O1)C=CC(=C2)C1=COC2=C(C1=O)C1=C(CCC(C)(C)O1)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-24(2)9-7-15-11-14(5-6-19(15)29-24)17-13-28-20-12-18(26)16-8-10-25(3,4)30-23(16)21(20)22(17)27/h5-6,11-13,26H,7-10H2,1-4H3

> <INCHI_KEY>
AAVIPCXEXKHNTR-UHFFFAOYSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.478

> <EXACT_MASS>
406.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.28055308444716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-hydroxy-2,2-dimethyl-2H,3H,4H,10H-pyrano[2,3-f]chromen-10-one

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.0818782303333325

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.831049858951319

> <JCHEM_PKA_STRONGEST_BASIC>
-4.532106431036483

> <JCHEM_POLAR_SURFACE_AREA>
64.99

> <JCHEM_REFRACTIVITY>
114.58269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-5-hydroxy-2,2-dimethyl-3H,4H-pyrano[2,3-f]chromen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0       8.308  -0.696   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      10.887   3.853   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.723   3.801   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.870  -0.686   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.646  -0.706   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.658   0.834   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.003   1.583   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.284   0.844   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.565   1.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.003   3.062   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.565   3.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.788   1.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.504   0.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.226   1.553   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.887   0.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.284   3.801   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.777  -1.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.499  -0.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.226   3.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.014  -2.683   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.961  -2.664   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.980  -1.476   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.385  -1.476   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.725   0.825   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.385   1.584   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.063   0.793   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.063  -0.685   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.252  -0.483   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.263  -2.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.725  -0.716   0.000  0.00  0.00           C+0
CONECT    1    8   22                                                       
CONECT    2   11   19                                                       
CONECT    3   10                                                            
CONECT    4   15                                                            
CONECT    5    6   22                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    1    7    9                                                  
CONECT    9    8   11   15                                                  
CONECT   10    3    7   16                                                  
CONECT   11    2    9   16                                                  
CONECT   12   13   26                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15    4    9   14                                                  
CONECT   16   10   11                                                       
CONECT   17   18   27                                                       
CONECT   18   13   17                                                       
CONECT   19    2   14                                                       
CONECT   20   22                                                            
CONECT   21   22                                                            
CONECT   22   21   20    5    1                                             
CONECT   23   27   30                                                       
CONECT   24   25   30                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   12                                                  
CONECT   27   23   26   17                                                  
CONECT   28   30                                                            
CONECT   29   30                                                            
CONECT   30   29   28   24   23                                             
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₅

Average Mass

406.4780 Da

Monoisotopic Mass

406.17802 Da

IUPAC Name

9-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-hydroxy-2,2-dimethyl-2H,3H,4H,10H-pyrano[2,3-f]chromen-10-one

Traditional Name

9-(2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-5-hydroxy-2,2-dimethyl-3H,4H-pyrano[2,3-f]chromen-10-one

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2=C(O1)C=CC(=C2)C1=COC2=C(C1=O)C1=C(CCC(C)(C)O1)C(O)=C2

InChI Identifier

InChI=1S/C25H26O5/c1-24(2)9-7-15-11-14(5-6-19(15)29-24)17-13-28-20-12-18(26)16-8-10-25(3,4)30-23(16)21(20)22(17)27/h5-6,11-13,26H,7-10H2,1-4H3

InChI Key

AAVIPCXEXKHNTR-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, 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
Garcinia dulcis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen 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	5.51	ALOGPS
logP	5.08	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.83	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	114.58 m³·mol⁻¹	ChemAxon
Polarizability	45.28 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

FDB093565

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

11632843

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dulcisisoflavone (NP0074238)

MOL for NP0074238 (Dulcisisoflavone)

3D MOL for NP0074238 (Dulcisisoflavone)

3D SDF for NP0074238 (Dulcisisoflavone)

3D-SDF for NP0074238 (Dulcisisoflavone)

PDB for NP0074238 (Dulcisisoflavone)

3D PDB for NP0074238 (Dulcisisoflavone)

SMILES for NP0074238 (Dulcisisoflavone)

INCHI for NP0074238 (Dulcisisoflavone)

Structure for NP0074238 (Dulcisisoflavone)

3D Structure for NP0074238 (Dulcisisoflavone)