NP-MRD: Showing NP-Card for Sigmoidin C (NP0043973)

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Record Information

Version

1.0

Created at

2021-06-22 17:43:30 UTC

Updated at

2021-06-22 17:43:30 UTC

NP-MRD ID

NP0043973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sigmoidin C

Description

Sigmoidin C belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Sigmoidin C is found in Erythrina abyssinica , Erythrina eriotriocha, Erythrina latissima, Erythrina sigmoidea and Sigmoidea. It was first documented in 2019 (PMID: 30990886). Based on a literature review a significant number of articles have been published on sigmoidin C (PMID: 34154041) (PMID: 34154040) (PMID: 34154039) (PMID: 30793315).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119432D          

 26 29  0  0  1  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
   -1.4289   -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
   -0.7145   -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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  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
  5 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
  8 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  END

NP0043973
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -5.8649   -0.2831    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -0.2288   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775   -0.6039   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    1.1502   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    1.4934    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.4886    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.8093    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -0.1938    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    0.1419    1.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8702    1.5885    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.7496    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    2.6551    1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    0.8206    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    1.2028   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    2.4474   -0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    0.2422   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -1.0205   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -1.9319   -2.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2575   -1.5090    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.8566    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -3.1752    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.8398    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -1.1580    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647   -1.3080    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625    0.3610    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8149    0.1030    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -1.6368   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949    0.0699   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -0.6115   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    1.9775   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.5229    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    1.8643    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.0333    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.7696   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    2.2488    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031    3.2513    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909    0.5463   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -2.4966   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -2.3765   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.3199    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -3.4257    0.5172 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26  2  1  0
 25  6  1  0
 21  9  1  0
 20 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  1
 10 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 24 44  1  0
M  END


  Mrv1652306222119432D          

 26 29  0  0  1  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
   -1.4289   -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
   -0.7145   -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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  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
  5 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
  8 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C(C=C1)C=C(C=C2O)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-20(2)4-3-10-5-11(6-15(24)19(10)26-20)16-9-14(23)18-13(22)7-12(21)8-17(18)25-16/h3-8,16,21-22,24H,9H2,1-2H3/t16-/m0/s1

> <INCHI_KEY>
RFBNSYVWJNUVHE-INIZCTEOSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99467508148142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5,7-dihydroxy-2-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.735731452333333

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.295635038435869

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8603533137318164

> <JCHEM_PKA_STRONGEST_BASIC>
-4.658916730653695

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
95.6832

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5,7-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043973
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -5.8649   -0.2831    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -0.2288   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775   -0.6039   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    1.1502   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    1.4934    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.4886    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.8093    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -0.1938    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    0.1419    1.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8702    1.5885    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.7496    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    2.6551    1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    0.8206    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    1.2028   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    2.4474   -0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    0.2422   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -1.0205   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -1.9319   -2.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -1.3701   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.4557   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.7361    0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -1.5090    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.8566    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -3.1752    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.8398    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -1.1580    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647   -1.3080    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625    0.3610    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8149    0.1030    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -1.6368   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949    0.0699   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -0.6115   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    1.9775   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.5229    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    1.8643    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.0333    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.7696   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    2.2488    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031    3.2513    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909    0.5463   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -2.4966   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -2.3765   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.3199    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -3.4257    0.5172 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26  2  1  0
 25  6  1  0
 21  9  1  0
 20 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  1
 10 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         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      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.528  -8.377   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   26                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   12                                                       
CONECT   23   19                                                            
CONECT   24   17                                                            
CONECT   25    8                                                            
CONECT   26    2                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    NP0043973
HETATM    1  C1  UNL     1      -5.865  -0.283   0.932  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.766  -0.229  -0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.378  -0.604  -1.494  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.283   1.150  -0.143  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.052   1.493   0.100  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.050   0.489   0.399  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.730   0.809   0.663  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.157  -0.194   0.937  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.570   0.142   1.220  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.870   1.589   0.867  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.348   1.750   0.823  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.932   2.655   1.456  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.116   0.821   0.016  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.289   1.203  -0.563  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.808   2.447  -0.433  1.00  0.00           O  
HETATM   16  C14 UNL     1       5.958   0.242  -1.317  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.444  -1.020  -1.459  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.170  -1.932  -2.231  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.261  -1.370  -0.862  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.573  -0.456  -0.112  1.00  0.00           C  
HETATM   21  O4  UNL     1       2.388  -0.736   0.511  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.257  -1.509   0.951  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.564  -1.857   0.692  1.00  0.00           C  
HETATM   24  O5  UNL     1      -1.992  -3.175   0.704  1.00  0.00           O  
HETATM   25  C20 UNL     1      -2.482  -0.840   0.410  1.00  0.00           C  
HETATM   26  O6  UNL     1      -3.786  -1.158   0.150  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.965  -1.308   1.293  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.562   0.361   1.796  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.815   0.103   0.555  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.736  -1.637  -1.391  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.195   0.070  -1.754  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.547  -0.612  -2.217  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.992   1.977  -0.364  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.696   2.523   0.096  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.476   1.864   0.635  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.792   0.033   2.321  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.429   1.770  -0.134  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.462   2.249   1.654  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.503   3.251   0.031  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.891   0.546  -1.777  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.862  -2.497  -1.729  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.864  -2.377  -0.983  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.436  -2.320   1.168  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.933  -3.426   0.517  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   26
CONECT    3   30   31   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7    7   25
CONECT    7    8   35
CONECT    8    9   22   22
CONECT    9   10   21   36
CONECT   10   11   37   38
CONECT   11   12   12   13
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   39
CONECT   16   17   17   40
CONECT   17   18   19
CONECT   18   41
CONECT   19   20   20   42
CONECT   20   21
CONECT   22   23   43
CONECT   23   24   25   25
CONECT   24   44
CONECT   25   26
END

NP0043973
     RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
   -5.8649   -0.2831    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -0.2288   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775   -0.6039   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    1.1502   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    1.4934    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.4886    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.8093    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -0.1938    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    0.1419    1.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8702    1.5885    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.7496    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    2.6551    1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    0.8206    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    1.2028   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    2.4474   -0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    0.2422   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -1.0205   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -1.9319   -2.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -1.3701   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.4557   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.7361    0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -1.5090    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.8566    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -3.1752    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.8398    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -1.1580    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647   -1.3080    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625    0.3610    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8149    0.1030    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -1.6368   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949    0.0699   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -0.6115   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    1.9775   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.5229    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    1.8643    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.0333    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.7696   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    2.2488    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031    3.2513    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909    0.5463   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -2.4966   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -2.3765   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.3199    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -3.4257    0.5172 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26  2  1  0
 25  6  1  0
 21  9  1  0
 20 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  1
 10 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 24 44  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₆

Average Mass

354.3580 Da

Monoisotopic Mass

354.11034 Da

IUPAC Name

(2S)-5,7-dihydroxy-2-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-5,7-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C=C1)C=C(C=C2O)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C20H18O6/c1-20(2)4-3-10-5-11(6-15(24)19(10)26-20)16-9-14(23)18-13(22)7-12(21)8-17(18)25-16/h3-8,16,21-22,24H,9H2,1-2H3/t16-/m0/s1

InChI Key

RFBNSYVWJNUVHE-INIZCTEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 75.47 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300.13 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, 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
Erythrina abyssinica	Plant	KNApSAcK
Erythrina eriotriocha	Plant	KNApSAcK
Erythrina latissima	Plant	KNApSAcK
Erythrina sigmoidea	Plant	KNApSAcK
Sigmoidea	Linigton's dataset	Jean-Claude Ndom, J. Tanyi Mbafor, Z. Tanee Fomum, Marie-Th√©r√®se Martin, Bernard Bodo 1H and 13...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Vinylogous acid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	3.58	ALOGPS
logP	3.74	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.86	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.68 m³·mol⁻¹	ChemAxon
Polarizability	36.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00008320

Chemspider ID

23284838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44424648

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rustagi T, Badve S: Letter to the Editor: The Effect of Head Loading on Cervical Spine in Manual Laborers. Asian Spine J. 2021 Jun;15(3):412-413. doi: 10.31616/asj.2021.0149. Epub 2021 Jun 17. [PubMed:34154041 ]
Sethy SS, Ahuja K, Ifthekar S, Sarkar B, Kandwal P: Response to: Letter to the Editor, Is Anterior-Only Fixation Adequate for Three-Column Injuries of the Cervical Spine? Asian Spine J. 2021 Jun;15(3):410-411. doi: 10.31616/asj.2021.0108.r2. Epub 2021 Jun 17. [PubMed:34154040 ]
Viswanathan VK, Subramanian S: Letter to the Editor: Is Anterior-Only Fixation Adequate for Three-Column Injuries of the Cervical Spine? Asian Spine J. 2021 Jun;15(3):408-409. doi: 10.31616/asj.2021.0108.r1. Epub 2021 Jun 17. [PubMed:34154039 ]
Fan YH, Ye R, Xu HY, Feng XH, Ma CM: Structures and In Vitro Antihepatic Fibrosis Activities of Prenylated Dihydrostilbenes and Flavonoids from Glycyrrhiza uralensis Leaves. J Food Sci. 2019 May;84(5):1224-1230. doi: 10.1111/1750-3841.14592. Epub 2019 Apr 16. [PubMed:30990886 ]
Koch K, Schulz G, Doring W, Buchter C, Havermann S, Mutiso PC, Passreiter C, Watjen W: Abyssinone V, a prenylated flavonoid isolated from the stem bark of Erythrina melanacantha increases oxidative stress and decreases stress resistance in Caenorhabditis elegans. J Pharm Pharmacol. 2019 Jun;71(6):1007-1016. doi: 10.1111/jphp.13074. Epub 2019 Feb 21. [PubMed:30793315 ]
Jean-Claude Ndom, J. Tanyi Mbafor, Z. Tanee Fomum, Marie-Thérèse Martin, Bernard Bodo (1993). Jean-Claude Ndom, J. Tanyi Mbafor, Z. Tanee Fomum, Marie-Thérèse Martin, Bernard Bodo 1H and 13C NMR spectral assignment of the prenylflavanones sigmoidins A, B and C, by two-dimensional NMR techniques. DOI: 10.1002/mrc.1260310211. Magnetic Resonance in Chemistry.

Showing NP-Card for Sigmoidin C (NP0043973)

MOL for NP0043973 (Sigmoidin C)

3D MOL for NP0043973 (Sigmoidin C)

3D SDF for NP0043973 (Sigmoidin C)

3D-SDF for NP0043973 (Sigmoidin C)

PDB for NP0043973 (Sigmoidin C)

3D PDB for NP0043973 (Sigmoidin C)

SMILES for NP0043973 (Sigmoidin C)

INCHI for NP0043973 (Sigmoidin C)

Structure for NP0043973 (Sigmoidin C)

3D Structure for NP0043973 (Sigmoidin C)