NP-MRD: Showing NP-Card for sophoranone (NP0037475)

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Record Information

Version

2.0

Created at

2021-06-20 20:23:30 UTC

Updated at

2021-06-30 00:09:42 UTC

NP-MRD ID

NP0037475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sophoranone

Provided By

JEOL Database JEOL Logo

Description

Sophoranone belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. Thus, sophoranone is considered to be a flavonoid. Sophoranone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. sophoranone is found in Apis cerana and Sophora tonkinensis. sophoranone was first documented in 2013 (PMID: 24345512). Based on a literature review a significant number of articles have been published on Sophoranone (PMID: 33678085) (PMID: 32505838) (PMID: 32344402) (PMID: 32272615) (PMID: 29753067) (PMID: 28236591).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122233D          

 70 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122233D          

 70 72  0  0  0  0            999 V2000
   -1.0391   -4.8816   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -4.6179   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -5.6303    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -3.5552   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -3.1180    0.9615 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0255   -1.6814    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -0.6842    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6598    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    1.7144    1.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4051    2.0079    2.7114 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4840    3.0377    2.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    3.1061    3.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    4.0151    1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    5.0426    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    5.9741    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.8769   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    6.7907   -1.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    4.8574   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    4.7481   -1.2721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9007    3.8160   -2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    2.6603   -2.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    1.8692   -3.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221    2.0372   -1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.9098    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    2.9092    0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.9965    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.0266    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    0.4542    2.1811 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7593    0.5105    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    1.2449   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270   -0.8048    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -1.3033    1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -2.2285    1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5965   -4.1290   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4226   -5.6197    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -2.9075   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -3.7494    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -3.2316    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -0.9612    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    1.3528    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    2.4157    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    1.1028    3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    5.1218    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    6.7676    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    7.4297   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    4.4678   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    5.7357   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    4.1626   -3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.7631   -4.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.8699   -3.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    2.3457   -4.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    1.0332   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    2.6055   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    1.9492   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5847   -0.3670    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8147    2.1938   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4896   -0.6469    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -1.4664   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0844   -2.9228    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
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 11 12  2  0  0  0  0
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 11 10  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
  9 25  1  0  0  0  0
 20 21  2  3  0  0  0
 24 13  2  0  0  0  0
 21 22  1  0  0  0  0
  6  5  1  0  0  0  0
  8 26  1  0  0  0  0
  5  4  1  0  0  0  0
 15 14  2  0  0  0  0
  4  2  2  3  0  0  0
 26 27  2  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
  2  3  1  0  0  0  0
 27 33  1  0  0  0  0
 27 28  1  0  0  0  0
 16 15  1  0  0  0  0
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 33  6  2  0  0  0  0
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 30 31  1  0  0  0  0
  6  7  1  0  0  0  0
 30 32  1  0  0  0  0
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  9 45  1  6  0  0  0
 26 60  1  0  0  0  0
  7 44  1  0  0  0  0
 17 50  1  0  0  0  0
 34 70  1  0  0  0  0
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 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
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  5 42  1  0  0  0  0
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  4 41  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 31 64  1  0  0  0  0
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 32 69  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(C([H])=C1[H])C(=O)C([H])([H])[C@]([H])(O2)C1=C([H])C(=C(O[H])C(=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1

> <INCHI_KEY>
IORSRBKNYXPSDO-NDEPHWFRSA-N

> <FORMULA>
C30H36O4

> <MOLECULAR_WEIGHT>
460.614

> <EXACT_MASS>
460.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.74857183210467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
7.674374370000002

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.081571976534743

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5939089412984115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.950425499958169

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
142.03730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sophoranone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
   -1.0391   -4.8816   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -4.6179   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0114   -3.5552   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0255   -1.6814    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -0.6842    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6598    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    1.7144    1.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4051    2.0079    2.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    3.0377    2.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    3.1061    3.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2138    5.0426    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    5.9741    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.8769   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6859    4.7481   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    3.8160   -2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0945    5.1218    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    6.7676    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    7.4297   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0844   -2.9228    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 18 16  2  0
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 24 25  1  0
 11 12  2  0
 13 11  1  0
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 18 19  1  0
 10  9  1  0
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 20 21  2  3
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  8 26  1  0
  5  4  1  0
 15 14  2  0
  4  2  2  3
 26 27  2  0
  2  1  1  0
 14 13  1  0
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  6  7  1  0
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 26 60  1  0
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 34 70  1  0
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 23 57  1  0
 23 58  1  0
 23 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.039  -4.882  -2.235  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.737  -4.618  -0.781  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.330  -5.630   0.160  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.011  -3.555  -0.423  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.412  -3.118   0.962  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.026  -1.681   1.243  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.014  -0.684   1.178  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.715   0.660   1.446  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.801   1.714   1.348  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.405   2.008   2.711  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.484   3.038   2.526  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.462   3.106   3.265  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.290   4.015   1.433  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.214   5.043   1.234  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.999   5.974   0.220  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.858   5.877  -0.580  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.654   6.791  -1.577  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.912   4.857  -0.389  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.686   4.748  -1.272  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.901   3.816  -2.437  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.265   2.660  -2.716  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.623   1.869  -3.947  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.822   2.037  -1.883  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.156   3.910   0.620  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.232   2.909   0.790  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.598   0.997   1.807  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.612   0.027   1.865  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.028   0.454   2.181  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.728   1.030   0.976  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.759   0.510   0.280  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.328   1.245  -0.906  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.427  -0.805   0.570  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.288  -1.303   1.567  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.296  -2.228   1.601  0.00  0.00           O+0
HETATM   35  H   UNK     0      -0.645  -5.859  -2.533  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.597  -4.129  -2.896  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.121  -4.876  -2.404  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.976  -6.634  -0.097  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.075  -5.456   1.207  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.423  -5.620   0.081  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.393  -2.908  -1.214  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.008  -3.749   1.750  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.500  -3.232   1.051  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.033  -0.961   0.910  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.568   1.353   0.646  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.668   2.416   3.413  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.847   1.103   3.143  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.095   5.122   1.868  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.726   6.768   0.071  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.385   7.430  -1.580  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.176   4.468  -0.659  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.419   5.736  -1.669  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.669   4.163  -3.128  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.252   1.763  -4.597  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.972   0.870  -3.667  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.416   2.346  -4.532  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.522   1.033  -1.565  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.065   2.606  -0.984  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.742   1.949  -2.471  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.846   2.036   2.017  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.585  -0.367   2.641  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.997   1.228   2.960  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.328   1.992   0.658  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.815   2.194  -1.094  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.388   1.467  -0.741  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.236   0.634  -1.810  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.490  -0.647   0.783  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.345  -1.466  -0.299  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.000  -1.336   1.422  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.084  -2.923   0.955  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41                                                  
CONECT    5    6    4   42   43                                             
CONECT    6    5   33    7                                                  
CONECT    7    6    8   44                                                  
CONECT    8    9   26    7                                                  
CONECT    9    8   10   25   45                                             
CONECT   10   11    9   46   47                                             
CONECT   11   12   13   10                                                  
CONECT   12   11                                                            
CONECT   13   11   24   14                                                  
CONECT   14   15   13   48                                                  
CONECT   15   14   16   49                                                  
CONECT   16   18   17   15                                                  
CONECT   17   16   50                                                       
CONECT   18   16   19   24                                                  
CONECT   19   18   20   51   52                                             
CONECT   20   19   21   53                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   54   55   56                                             
CONECT   23   21   57   58   59                                             
CONECT   24   25   13   18                                                  
CONECT   25   24    9                                                       
CONECT   26    8   27   60                                                  
CONECT   27   26   33   28                                                  
CONECT   28   27   29   61   62                                             
CONECT   29   28   30   63                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   64   65   66                                             
CONECT   32   30   67   68   69                                             
CONECT   33   34   27    6                                                  
CONECT   34   33   70                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

RDKit          3D

70 72  0  0  0  0  0  0  0  0999 V2000
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   -0.7370   -4.6179   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8008    1.7144    1.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4051    2.0079    2.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    3.0377    2.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    3.1061    3.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2138    5.0426    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    5.9741    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.8769   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(2S)-7-Hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one	ChEBI

Chemical Formula

C₃₀H₃₆O₄

Average Mass

460.6140 Da

Monoisotopic Mass

460.26136 Da

IUPAC Name

(2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

sophoranone

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C(C([H])=C1[H])C(=O)C([H])([H])[C@]([H])(O2)C1=C([H])C(=C(O[H])C(=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1

InChI Key

IORSRBKNYXPSDO-NDEPHWFRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Apis cerana	LOTUS Database	35616633
Millettia pulchra	KNApSAcK Database	22123792
Sophora spp.	KNApSAcK Database	22123792
Sophora subprostrata	KNApSAcK Database	22123792
Sophora tonkinensis	JEOL database	Li, X.-N., et al, Magn. Reson. Chem. 46, 898 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavanones

Alternative Parents

Substituents

3'-prenylated flavanone
8-prenylated flavanone
3'-prenylated flavan
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavanone (CHEBI:9199 )
flavanones (C08719 )
Flavanones (LMPK12140034 )

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	6.02	ALOGPS
logP	7.67	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	7.59	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.04 m³·mol⁻¹	ChemAxon
Polarizability	53.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00001005

Chemspider ID

390366

KEGG Compound ID

C08719

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

9199

Good Scents ID

Not Available

References

General References

Long GQ, Hu GS, Gao XX, Jia JM, Wang AH: Sophoranone A and B: two new cytotoxic prenylated metabolites and their analogs from the root bark of Sophora flavescens. Nat Prod Res. 2021 Mar 7:1-7. doi: 10.1080/14786419.2021.1894562. [PubMed:33678085 ]
Tuoheti T, Rasheed HA, Meng L, Dong MS: High hydrostatic pressure enhances the anti-proliferative properties of lotus bee pollen on the human prostate cancer PC-3cells via increased metabolites. J Ethnopharmacol. 2020 Oct 28;261:113057. doi: 10.1016/j.jep.2020.113057. Epub 2020 Jun 4. [PubMed:32505838 ]
Xia Q, Ling X, Wang Z, Shen T, Chen M, Mao D, Ma X, Ning J, Zhang H, Chen D, Gu Q, Shen H, Yan J: Flavonoids Sophoranone Promotes Differentiation of C2C12 and Extraocular Muscle Satellite Cells. Ophthalmic Res. 2021;64(2):337-344. doi: 10.1159/000508251. Epub 2020 Apr 28. [PubMed:32344402 ]
Zheng YF, Bae SH, Huang Z, Chae SU, Jo SJ, Shim HJ, Lee CB, Kim D, Yoo H, Bae SK: Lack of Correlation between In Vitro and In Vivo Studies on the Inhibitory Effects of ()-Sophoranone on CYP2C9 is Attributable to Low Oral Absorption and Extensive Plasma Protein Binding of ()-Sophoranone. Pharmaceutics. 2020 Apr 7;12(4). pii: pharmaceutics12040328. doi: 10.3390/pharmaceutics12040328. [PubMed:32272615 ]
Li Y, Ning J, Wang Y, Wang C, Sun C, Huo X, Yu Z, Feng L, Zhang B, Tian X, Ma X: Drug interaction study of flavonoids toward CYP3A4 and their quantitative structure activity relationship (QSAR) analysis for predicting potential effects. Toxicol Lett. 2018 Sep 15;294:27-36. doi: 10.1016/j.toxlet.2018.05.008. Epub 2018 May 9. [PubMed:29753067 ]
Yang X, Deng S, Huang M, Wang J, Chen L, Xiong M, Yang J, Zheng S, Ma X, Zhao P, Feng Y: Chemical constituents from Sophora tonkinensis and their glucose transporter 4 translocation activities. Bioorg Med Chem Lett. 2017 Mar 15;27(6):1463-1466. doi: 10.1016/j.bmcl.2017.01.078. Epub 2017 Jan 30. [PubMed:28236591 ]
Jang SM, Bae SH, Choi WK, Park JB, Kim D, Min JS, Yoo H, Kang M, Ryu KH, Bae SK: Pharmacokinetic properties of trifolirhizin, (-)-maackiain, (-)-sophoranone and 2-(2,4-dihydroxyphenyl)-5,6-methylenedioxybenzofuran after intravenous and oral administration of Sophora tonkinensis extract in rats. Xenobiotica. 2015;45(12):1092-104. doi: 10.3109/00498254.2015.1041181. Epub 2015 Jun 11. [PubMed:26068519 ]
Lee JW, Lee JH, Lee C, Jin Q, Lee D, Kim Y, Hong JT, Lee MK, Hwang BY: Inhibitory constituents of Sophora tonkinensis on nitric oxide production in RAW 264.7 macrophages. Bioorg Med Chem Lett. 2015 Feb 15;25(4):960-2. doi: 10.1016/j.bmcl.2014.12.012. Epub 2014 Dec 13. [PubMed:25592708 ]
Yoo H, Ryu KH, Bae SK, Kim J: Simultaneous determination of trifolirhizin, (-)-maackiain, (-)-sophoranone, and 2-(2,4-dihydroxyphenyl)-5,6-methylenedioxybenzofuran from Sophora tonkinensis in rat plasma by liquid chromatography with tandem mass spectrometry and its application to a pharmacokinetic study. J Sep Sci. 2014 Nov;37(22):3235-44. doi: 10.1002/jssc.201400691. Epub 2014 Sep 30. [PubMed:25156071 ]
He CM, Cheng ZH, Chen DF: Qualitative and quantitative analysis of flavonoids in Sophora tonkinensis by LC/MS and HPLC. Chin J Nat Med. 2013 Nov;11(6):690-8. doi: 10.1016/S1875-5364(13)60081-3. [PubMed:24345512 ]
Li, X.-N., et al. (2008). Li, X.-N., et al, Magn. Reson. Chem. 46, 898 (2008). Mag. Reson. Chem..

Showing NP-Card for sophoranone (NP0037475)

MOL for NP0037475 (sophoranone)

3D MOL for NP0037475 (sophoranone)

3D SDF for NP0037475 (sophoranone)

3D-SDF for NP0037475 (sophoranone)

PDB for NP0037475 (sophoranone)

3D PDB for NP0037475 (sophoranone)

SMILES for NP0037475 (sophoranone)

INCHI for NP0037475 (sophoranone)

Structure for NP0037475 (sophoranone)

3D Structure for NP0037475 (sophoranone)