NP-MRD: Showing NP-Card for sedonan B (NP0043393)

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Record Information

Version

1.0

Created at

2021-06-21 00:48:51 UTC

Updated at

2021-06-30 00:19:03 UTC

NP-MRD ID

NP0043393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sedonan B

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2375516 belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. sedonan B is found in Dalea formosa. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL2375516 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

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  Mrv1652306212102483D          

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   -0.2193   -4.0135    1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -1.2961   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.2022   -1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -0.0827   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    0.9006    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    2.0851    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    0.3368    3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    1.2789    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    0.5545    3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.5559    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    2.4564    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    3.4421    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    1.6550    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    2.8889   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    3.1363    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.7005    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -4.3025    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.4611   -2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -3.7917   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4994   -0.6489   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -3.4995    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -2.4523    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -1.6787    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    1.0448    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161   -0.6191    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8784    0.0906    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044    0.1806    4.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    0.5756    4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568    1.5348    3.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -3.9799    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -3.0817   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    0.0784   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    2.0494    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 15 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 13 12  1  0  0  0  0
  6  3  1  0  0  0  0
  3  2  1  1  0  0  0
 25 26  1  0  0  0  0
 15 16  1  0  0  0  0
 26  9  1  0  0  0  0
 23 24  1  0  0  0  0
  9 11  1  0  0  0  0
 26 27  2  0  0  0  0
 11 12  1  0  0  0  0
 31 32  1  0  0  0  0
 13 25  1  0  0  0  0
 17 18  1  0  0  0  0
  9  8  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
  8 28  2  0  0  0  0
 20 21  1  0  0  0  0
 17 23  1  0  0  0  0
 20 22  1  0  0  0  0
 28 30  1  0  0  0  0
  9 10  1  6  0  0  0
 23 25  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
  2  1  2  3  0  0  0
 31  6  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  3  5  1  0  0  0  0
 14 46  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 30 59  1  0  0  0  0
  7 42  1  0  0  0  0
  2 35  1  0  0  0  0
 16 47  1  0  0  0  0
 24 57  1  0  0  0  0
 32 60  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 10 43  1  0  0  0  0
 29 58  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C([H])=C1C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(O[H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2OC1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O7/c1-6-24(4,5)15-9-16(19(28)10-18(15)27)25(31)12-32-20-11-17(26)14(8-7-13(2)3)22(29)21(20)23(25)30/h6-7,9-11,26-29,31H,1,8,12H2,2-5H3/t25-/m1/s1

> <INCHI_KEY>
XJICNWLAUGBXKK-RUZDIDTESA-N

> <FORMULA>
C25H28O7

> <MOLECULAR_WEIGHT>
440.492

> <EXACT_MASS>
440.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.94993672143381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
5.246779078000001

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.862045886374393

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5443430705148

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4280010276631545

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
122.45719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -1.5320    0.8732    2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    1.0041    2.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.7151    1.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3037    2.8483    2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    2.3827    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    0.6887    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.5515    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -1.5652   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -2.8592   -0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6490   -3.9200   -0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -2.7945   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -1.9059   -2.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -2.1236   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -1.5624   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079   -1.7030   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -1.1467   -0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -2.4036    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.5014    1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -1.4727    2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975   -0.3842    3.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9878    0.0475    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    0.5243    4.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -2.9615    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -3.6311    2.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -2.8104   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -3.2938    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -4.0135    1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -1.2961   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.2022   -1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -0.0827   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    0.9006    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    2.0851    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    0.3368    3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    1.2789    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    0.5545    3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.5559    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    2.4564    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    3.4421    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    1.6550    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    2.8889   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    3.1363    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.7005    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -4.3025    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.4611   -2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -3.7917   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -1.0161   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -0.6489   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -3.4995    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -2.4523    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -1.6787    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    1.0448    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161   -0.6191    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8784    0.0906    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044    0.1806    4.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    0.5756    4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568    1.5348    3.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -3.9799    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -3.0817   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    0.0784   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    2.0494    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 15 17  2  0
 13 14  2  0
 14 15  1  0
 13 12  1  0
  6  3  1  0
  3  2  1  1
 25 26  1  0
 15 16  1  0
 26  9  1  0
 23 24  1  0
  9 11  1  0
 26 27  2  0
 11 12  1  0
 31 32  1  0
 13 25  1  0
 17 18  1  0
  9  8  1  0
 18 19  1  0
 19 20  2  3
  8 28  2  0
 20 21  1  0
 17 23  1  0
 20 22  1  0
 28 30  1  0
  9 10  1  6
 23 25  2  0
 28 29  1  0
 30 31  2  0
  2  1  2  3
 31  6  1  0
  3  4  1  0
  7  8  1  0
  3  5  1  0
 14 46  1  0
 11 44  1  0
 11 45  1  0
 30 59  1  0
  7 42  1  0
  2 35  1  0
 16 47  1  0
 24 57  1  0
 32 60  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 10 43  1  0
 29 58  1  0
  1 33  1  0
  1 34  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.532   0.873   2.855  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.213   1.004   2.649  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.504   1.715   1.486  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.304   2.848   2.168  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.473   2.383   0.489  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.343   0.689   0.683  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.735  -0.552   0.352  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.378  -1.565  -0.387  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.663  -2.859  -0.764  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.649  -3.920  -0.754  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.033  -2.795  -2.160  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.088  -1.906  -2.237  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.038  -2.124  -1.276  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.288  -1.562  -1.520  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.308  -1.703  -0.578  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.532  -1.147  -0.825  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.106  -2.404   0.622  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.201  -2.501   1.663  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.042  -1.473   2.754  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.798  -0.384   3.002  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.988   0.048   2.192  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.474   0.524   4.159  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.837  -2.962   0.856  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.641  -3.631   2.038  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.806  -2.810  -0.083  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.439  -3.294   0.194  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.219  -4.013   1.171  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.683  -1.296  -0.813  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.420  -2.202  -1.526  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.306  -0.083  -0.536  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.639   0.901   0.199  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.281   2.085   0.415  0.00  0.00           O+0
HETATM   33  H   UNK     0      -1.903   0.337   3.724  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.278   1.279   2.180  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.455   0.555   3.387  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.717   3.556   1.441  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.128   2.456   2.776  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.663   3.442   2.833  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.142   1.655   0.014  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.073   2.889  -0.316  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.099   3.136   0.983  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.289  -0.701   0.687  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.606  -4.303   0.151  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.768  -2.461  -2.902  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.289  -3.792  -2.493  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.452  -1.016  -2.445  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.499  -0.649  -1.659  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.181  -3.499   2.120  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.185  -2.452   1.187  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.201  -1.679   3.418  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.815   1.045   1.774  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.216  -0.619   1.358  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.878   0.091   2.827  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.604   0.181   4.728  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.323   0.576   4.849  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.257   1.535   3.798  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.723  -3.980   2.063  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.001  -3.082  -1.408  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.315   0.078  -0.906  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.164   2.049   0.012  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    3    1   35                                                  
CONECT    3    6    2    4    5                                             
CONECT    4    3   36   37   38                                             
CONECT    5    3   39   40   41                                             
CONECT    6    7    3   31                                                  
CONECT    7    6    8   42                                                  
CONECT    8    9   28    7                                                  
CONECT    9   26   11    8   10                                             
CONECT   10    9   43                                                       
CONECT   11    9   12   44   45                                             
CONECT   12   13   11                                                       
CONECT   13   14   12   25                                                  
CONECT   14   13   15   46                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   47                                                       
CONECT   17   15   18   23                                                  
CONECT   18   17   19   48   49                                             
CONECT   19   18   20   50                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   51   52   53                                             
CONECT   22   20   54   55   56                                             
CONECT   23   24   17   25                                                  
CONECT   24   23   57                                                       
CONECT   25   26   13   23                                                  
CONECT   26   25    9   27                                                  
CONECT   27   26                                                            
CONECT   28    8   30   29                                                  
CONECT   29   28   58                                                       
CONECT   30   28   31   59                                                  
CONECT   31   32   30    6                                                  
CONECT   32   31   60                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   24                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   32                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
   -1.5320    0.8732    2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    1.0041    2.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.7151    1.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3037    2.8483    2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    2.3827    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    0.6887    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.5515    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -1.5652   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -2.8592   -0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6490   -3.9200   -0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -2.7945   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -1.9059   -2.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -2.1236   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -1.5624   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079   -1.7030   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -1.1467   -0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -2.4036    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.5014    1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -1.4727    2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975   -0.3842    3.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9878    0.0475    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    0.5243    4.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -2.9615    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -3.6311    2.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -2.8104   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -3.2938    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -4.0135    1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -1.2961   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.2022   -1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -0.0827   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    0.9006    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    2.0851    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    0.3368    3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    1.2789    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    0.5545    3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.5559    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    2.4564    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    3.4421    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    1.6550    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    2.8889   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    3.1363    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.7005    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -4.3025    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.4611   -2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -3.7917   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -1.0161   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -0.6489   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -3.4995    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -2.4523    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -1.6787    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    1.0448    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161   -0.6191    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8784    0.0906    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044    0.1806    4.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    0.5756    4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568    1.5348    3.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -3.9799    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -3.0817   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    0.0784   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    2.0494    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 15 17  2  0
 13 14  2  0
 14 15  1  0
 13 12  1  0
  6  3  1  0
  3  2  1  1
 25 26  1  0
 15 16  1  0
 26  9  1  0
 23 24  1  0
  9 11  1  0
 26 27  2  0
 11 12  1  0
 31 32  1  0
 13 25  1  0
 17 18  1  0
  9  8  1  0
 18 19  1  0
 19 20  2  3
  8 28  2  0
 20 21  1  0
 17 23  1  0
 20 22  1  0
 28 30  1  0
  9 10  1  6
 23 25  2  0
 28 29  1  0
 30 31  2  0
  2  1  2  3
 31  6  1  0
  3  4  1  0
  7  8  1  0
  3  5  1  0
 14 46  1  0
 11 44  1  0
 11 45  1  0
 30 59  1  0
  7 42  1  0
  2 35  1  0
 16 47  1  0
 24 57  1  0
 32 60  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 10 43  1  0
 29 58  1  0
  1 33  1  0
  1 34  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₇

Average Mass

440.4920 Da

Monoisotopic Mass

440.18350 Da

IUPAC Name

(3S)-3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(3S)-3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C([H])=C1C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(O[H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2OC1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H28O7/c1-6-24(4,5)15-9-16(19(28)10-18(15)27)25(31)12-32-20-11-17(26)14(8-7-13(2)3)22(29)21(20)23(25)30/h6-7,9-11,26-29,31H,1,8,12H2,2-5H3/t25-/m1/s1

InChI Key

XJICNWLAUGBXKK-RUZDIDTESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Dalea formosa	JEOL database	Belofsky, G., et al, J. Nat. Prod. 76, 915 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanones

Alternative Parents

Substituents

Isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Phenylpropane
Aryl alkyl ketone
Aryl ketone
Resorcinol
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Acyloin
Vinylogous acid
Tertiary alcohol
Ketone
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	3.71	ALOGPS
logP	5.25	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.46 m³·mol⁻¹	ChemAxon
Polarizability	45.95 Å³	ChemAxon
Number of Rings	3	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

29355854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71713860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Belofsky, G., et al. (2013). Belofsky, G., et al, J. Nat. Prod. 76, 915 (2013). J. Nat. Prod..

Showing NP-Card for sedonan B (NP0043393)

MOL for NP0043393 (sedonan B)

3D MOL for NP0043393 (sedonan B)

3D SDF for NP0043393 (sedonan B)

3D-SDF for NP0043393 (sedonan B)

PDB for NP0043393 (sedonan B)

3D PDB for NP0043393 (sedonan B)

SMILES for NP0043393 (sedonan B)

INCHI for NP0043393 (sedonan B)

Structure for NP0043393 (sedonan B)

3D Structure for NP0043393 (sedonan B)