NP-MRD: Showing NP-Card for Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether (NP0056225)

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Record Information

Version

2.0

Created at

2022-04-28 02:03:50 UTC

Updated at

2022-04-28 02:03:50 UTC

NP-MRD ID

NP0056225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether

Description

Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether belongs to the class of organic compounds known as leucoanthocyanidins. These are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions. Thus, fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether is considered to be a flavonoid. Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether is found in Neorautanenia amboensis. Based on a literature review very few articles have been published on Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204032D          

 26 28  0  0  1  0            999 V2000
   -0.7145   -0.4125    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
    0.7145   -1.2375    0.0000 C   0  0  0  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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    2.8579    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
  8 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.8034    3.6565    3.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    2.7107    3.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    2.1260    2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    2.4624    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    1.8499   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    0.9289   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    0.5784    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.1932    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -0.3703    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -0.9448   -0.1318 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1056   -1.3341   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -2.5482   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -2.9469   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -2.1014    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -2.4513    0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -3.6518   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -0.8792    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -0.0317    1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    1.2228    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -0.4931    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    0.0835   -1.2334 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1779   -0.3788   -2.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.4109   -2.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    0.2904   -1.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5217   -0.9930   -1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -1.1110   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    4.0069    4.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    4.5201    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    3.2338    2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972    3.1769    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165    2.1452   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.9366    3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -1.7979   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498   -3.2582   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -3.9000   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -4.0454   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   -4.4013    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -3.4394   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.8052    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    1.7473    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.1066    2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    0.4789    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    1.0453   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127    0.5620   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    1.4261   -3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -0.1372   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.8638   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -0.3366   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -2.1086   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -0.9079   -3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  3  8  1  0
  8  7  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 10 21  1  0
 20 11  1  0
  7  6  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 21 43  1  1
 24 47  1  6
 26 48  1  0
 26 49  1  0
 26 50  1  0
  5 31  1  0
  4 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 32  1  0
 10 33  1  6
 12 34  1  0
 13 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
M  END


  Mrv1652304282204032D          

 26 28  0  0  1  0            999 V2000
   -0.7145   -0.4125    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
    0.7145   -1.2375    0.0000 C   0  0  0  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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    2.8579    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
  8 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H](OC)C2=CC=C(OC)C=C2O[C@@H]1C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-21-13-7-8-14-16(11-13)26-18(20(25-5)19(14)24-4)12-6-9-15(22-2)17(10-12)23-3/h6-11,18-20H,1-5H3/t18-,19+,20-/m1/s1

> <INCHI_KEY>
RCABCWRSNHSFDC-HSALFYBXSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.406

> <EXACT_MASS>
360.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19386044165829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4,7-trimethoxy-3,4-dihydro-2H-1-benzopyran

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.903611365333333

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7270163617175576

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
96.1756

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4,7-trimethoxy-3,4-dihydro-2H-1-benzopyran

> <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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    6   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14                                                       
CONECT   14   13                                                            
CONECT   15    8   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24   23                                                            
CONECT   25    1   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
Fisetinidol-4b-ol 3,4,7,3',4'-pentamethyl ether	Generator
Fisetinidol-4β-ol 3,4,7,3',4'-pentamethyl ether	Generator

Chemical Formula

C₂₀H₂₄O₆

Average Mass

360.4060 Da

Monoisotopic Mass

360.15729 Da

IUPAC Name

(2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4,7-trimethoxy-3,4-dihydro-2H-1-benzopyran

Traditional Name

(2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4,7-trimethoxy-3,4-dihydro-2H-1-benzopyran

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](OC)C2=CC=C(OC)C=C2O[C@@H]1C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C20H24O6/c1-21-13-7-8-14-16(11-13)26-18(20(25-5)19(14)24-4)12-6-9-15(22-2)17(10-12)23-3/h6-11,18-20H,1-5H3/t18-,19+,20-/m1/s1

InChI Key

RCABCWRSNHSFDC-HSALFYBXSA-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
Neorautanenia amboensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucoanthocyanidins. These are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Leucoanthocyanidins

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
4-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Leucoanthocyanidin-skeleton
Chromane
Benzopyran
O-dimethoxybenzene
1-benzopyran
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020184 )

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	3.26	ALOGPS
logP	2.9	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.18 m³·mol⁻¹	ChemAxon
Polarizability	38.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00009001

Chemspider ID

24842603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257143

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether (NP0056225)

MOL for NP0056225 (Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether)

3D MOL for NP0056225 (Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether)

3D SDF for NP0056225 (Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether)

3D-SDF for NP0056225 (Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether)

PDB for NP0056225 (Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether)

3D PDB for NP0056225 (Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether)

SMILES for NP0056225 (Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether)

INCHI for NP0056225 (Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether)

Structure for NP0056225 (Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether)

3D Structure for NP0056225 (Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether)