NP-MRD: Showing NP-Card for (+)-Scillavone A (NP0071816)

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Record Information

Version

2.0

Created at

2022-04-28 17:09:54 UTC

Updated at

2022-04-28 17:09:54 UTC

NP-MRD ID

NP0071816

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Scillavone A

Description

Scillavone A 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. (+)-Scillavone A is found in Scilla scilloides DRUCE. Based on a literature review very few articles have been published on Scillavone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219092D          

 25 28  0  0  1  0            999 V2000
    5.1393   -0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    0.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3891    1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -1.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    1.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  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
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END

     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   -4.5584    1.9425    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    0.5195    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.0425    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    0.7071    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    0.0818    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.2587    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -2.0235    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -3.3995    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -1.4288    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -2.1913    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -2.5664    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -1.2457    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    0.2079    0.1447 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2678    0.8527    1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    0.6092    1.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    0.7414    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404    0.7321    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    0.8618   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    0.8457   -0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    1.0050   -2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    1.0197   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.1606   -3.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    0.8890   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.8953   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    1.4496   -1.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    2.3662   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    2.2438   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    2.4313    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    1.7869    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -3.9914    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393   -1.8721    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4267   -3.5724    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -2.6133    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -1.7174   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -1.6714    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    1.9721    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    0.4297    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.6166    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3841    0.9402   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    1.1048   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388    1.1821   -3.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9  3  1  0
 13  5  1  0
 13 24  1  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
  8 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END


  Mrv1652304282219092D          

 25 28  0  0  1  0            999 V2000
    5.1393   -0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    0.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3891    1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -1.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    1.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  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
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C[C@]22COC3=CC(O)=CC(O)=C3C2=O)C(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-23-13-5-10-9(15(21)16(13)24-2)6-18(10)7-25-12-4-8(19)3-11(20)14(12)17(18)22/h3-5,19-21H,6-7H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
DXRXYPLZQXGUBC-SFHVURJKSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.319

> <EXACT_MASS>
344.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.78214238135877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-2',5,7-trihydroxy-3',4'-dimethoxy-2,4-dihydrospiro[1-benzopyran-3,7'-bicyclo[4.2.0]octane]-1'(6'),2',4'-trien-4-one

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.573456706333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.283009310087527

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.832183076741266

> <JCHEM_PKA_STRONGEST_BASIC>
-4.450436029427063

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
87.74190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-2',5,7-trihydroxy-3',4'-dimethoxy-2H-spiro[1-benzopyran-3,7'-bicyclo[4.2.0]octane]-1'(6'),2',4'-trien-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.593  -0.142   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.762   1.389   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.521   2.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.111   1.682   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.942   0.151   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.183  -0.761   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.014  -2.291   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.532  -0.468   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.363  -1.999   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.291   0.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.460   1.974   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.870   2.593   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.856   1.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.297  -0.432   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.731  -0.991   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.774  -0.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.189   0.537   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.371   1.972   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.893   2.205   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.592   3.174   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.033   4.608   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.711   0.304   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.674   1.506   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.215  -2.100   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.172   2.008   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13   15                                             
CONECT   11   10   12                                                       
CONECT   12   11    4                                                       
CONECT   13   10   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17   24                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   13                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22                                                            
CONECT   24   16                                                            
CONECT   25    2                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₇

Average Mass

344.3190 Da

Monoisotopic Mass

344.08960 Da

IUPAC Name

(3R)-2',5,7-trihydroxy-3',4'-dimethoxy-2,4-dihydrospiro[1-benzopyran-3,7'-bicyclo[4.2.0]octane]-1'(6'),2',4'-trien-4-one

Traditional Name

(3R)-2',5,7-trihydroxy-3',4'-dimethoxy-2H-spiro[1-benzopyran-3,7'-bicyclo[4.2.0]octane]-1'(6'),2',4'-trien-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C[C@]22COC3=CC(O)=CC(O)=C3C2=O)C(O)=C1OC

InChI Identifier

InChI=1S/C18H16O7/c1-23-13-5-10-9(15(21)16(13)24-2)6-18(10)7-25-12-4-8(19)3-11(20)14(12)17(18)22/h3-5,19-21H,6-7H2,1-2H3/t18-/m0/s1

InChI Key

DXRXYPLZQXGUBC-SFHVURJKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scilla scilloides DRUCE	Plant	KNApSAcK

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

Isoflavanol
Isoflavanone
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	2.48	ALOGPS
logP	2.57	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	87.74 m³·mol⁻¹	ChemAxon
Polarizability	34.78 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

C00031320

Chemspider ID

103881667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Scillavone A

METLIN ID

Not Available

PubChem Compound

101863378

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Scillavone A (NP0071816)

MOL for NP0071816 ((+)-Scillavone A)

3D MOL for NP0071816 ((+)-Scillavone A)

3D SDF for NP0071816 ((+)-Scillavone A)

3D-SDF for NP0071816 ((+)-Scillavone A)

PDB for NP0071816 ((+)-Scillavone A)

3D PDB for NP0071816 ((+)-Scillavone A)

SMILES for NP0071816 ((+)-Scillavone A)

INCHI for NP0071816 ((+)-Scillavone A)

Structure for NP0071816 ((+)-Scillavone A)

3D Structure for NP0071816 ((+)-Scillavone A)