NP-MRD: Showing NP-Card for Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol (NP0056337)

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Record Information

Version

2.0

Created at

2022-04-28 02:08:56 UTC

Updated at

2022-04-28 02:08:56 UTC

NP-MRD ID

NP0056337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol

Description

Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol is found in Colophospermum mopane . Based on a literature review very few articles have been published on (5aS,11aS,12R)-6-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5a,10,11a,12-tetrahydro-5,11-dioxatetraphene-3,7,8,12-tetrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204082D          

 42 48  0  0  1  0            999 V2000
    3.6341    1.7962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282204082D          

 42 48  0  0  1  0            999 V2000
    3.6341    1.7962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1154    0.7243    0.0000 O   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  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
 35 37  1  0  0  0  0
 23 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](OC2=C(C=CC(O)=C2)[C@H]1C1=C2[C@@H]3OC4=C(C=CC(O)=C4)[C@@H](O)[C@@H]3OCC2=CC(O)=C1O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H26O11/c32-14-2-4-16-21(9-14)41-29(12-1-6-18(34)19(35)7-12)28(39)24(16)25-23-13(8-20(36)27(25)38)11-40-31-26(37)17-5-3-15(33)10-22(17)42-30(23)31/h1-10,24,26,28-39H,11H2/t24-,26+,28-,29-,30-,31-/m0/s1

> <INCHI_KEY>
RFCUPSAXFIFCRB-VANFYYSOSA-N

> <FORMULA>
C31H26O11

> <MOLECULAR_WEIGHT>
574.538

> <EXACT_MASS>
574.147511657

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
56.319949853561475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,11aS,12R)-6-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5a,10,11a,12-tetrahydro-5,11-dioxatetraphene-3,7,8,12-tetrol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.1982333149999995

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.136126271683189

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.694193022080569

> <JCHEM_PKA_STRONGEST_BASIC>
-3.449068918265441

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
147.0595

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,11aS,12R)-6-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5a,10,11a,12-tetrahydro-5,11-dioxatetraphene-3,7,8,12-tetrol

> <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       6.784   3.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.255   3.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.656   4.962   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.585   6.190   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.114   6.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.713   4.581   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.241   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.170   5.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.571   7.037   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.043   7.228   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.500   8.266   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.128   5.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.199   3.924   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.671   4.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.072   5.534   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.001   6.762   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.529   6.571   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.402   8.180   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.456   5.724   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.326   2.315   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.383  -2.140   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.870  -2.431   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.358   1.352   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.846  -3.013   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.683   3.098   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.399   3.680   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.415   1.352   0.000  0.00  0.00           O+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9                                                            
CONECT   12    3   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20    2                                                            
CONECT   21    1   22   40                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   29                                                       
CONECT   37   35                                                            
CONECT   38   23   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   21   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₆O₁₁

Average Mass

574.5380 Da

Monoisotopic Mass

574.14751 Da

IUPAC Name

(5aS,11aS,12R)-6-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5a,10,11a,12-tetrahydro-5,11-dioxatetraphene-3,7,8,12-tetrol

Traditional Name

(5aS,11aS,12R)-6-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5a,10,11a,12-tetrahydro-5,11-dioxatetraphene-3,7,8,12-tetrol

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](OC2=C(C=CC(O)=C2)[C@H]1C1=C2[C@@H]3OC4=C(C=CC(O)=C4)[C@@H](O)[C@@H]3OCC2=CC(O)=C1O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C31H26O11/c32-14-2-4-16-21(9-14)41-29(12-1-6-18(34)19(35)7-12)28(39)24(16)25-23-13(8-20(36)27(25)38)11-40-31-26(37)17-5-3-15(33)10-22(17)42-30(23)31/h1-10,24,26,28-39H,11H2/t24-,26+,28-,29-,30-,31-/m0/s1

InChI Key

RFCUPSAXFIFCRB-VANFYYSOSA-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
Colophospermum mopane	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	2.52	ALOGPS
logP	3.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	147.06 m³·mol⁻¹	ChemAxon
Polarizability	56.32 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163012515

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol (NP0056337)

MOL for NP0056337 (Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol)

3D MOL for NP0056337 (Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol)

3D SDF for NP0056337 (Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol)

3D-SDF for NP0056337 (Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol)

PDB for NP0056337 (Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol)

3D PDB for NP0056337 (Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol)

SMILES for NP0056337 (Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol)

INCHI for NP0056337 (Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol)

Structure for NP0056337 (Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol)

3D Structure for NP0056337 (Fisetinidol-(4alpha->6')-peltogynan-4alpha-ol)