NP-MRD: Showing NP-Card for Dracoflavan B1 (NP0139362)

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Record Information

Version

2.0

Created at

2022-06-29 19:51:02 UTC

Updated at

2022-06-29 19:51:02 UTC

NP-MRD ID

NP0139362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dracoflavan B1

Description

Dracoflavan B1 belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Based on a literature review very few articles have been published on Dracoflavan B1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221512D          

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M  END

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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  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
 14 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 11 32  1  6  0  0  0
 10 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2CC[C@H](OC2=C2[C@@H]3[C@@H](O)[C@@](OC2=C1)(OC1=C3C(OC)=C(C)C(O)=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H30O7/c1-18-22(34)16-25-27(30(18)37-3)29-28-26(40-33(39-25,32(29)35)20-12-8-5-9-13-20)17-24(36-2)21-14-15-23(38-31(21)28)19-10-6-4-7-11-19/h4-13,16-17,23,29,32,34-35H,14-15H2,1-3H3/t23-,29+,32+,33+/m0/s1

> <INCHI_KEY>
VVMNOJJSVJYOFS-IEPJYCOBSA-N

> <FORMULA>
C33H30O7

> <MOLECULAR_WEIGHT>
538.596

> <EXACT_MASS>
538.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
113.98522881833135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,13R,21R)-9,19-dimethoxy-18-methyl-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15(20),16,18-hexaene-17,21-diol

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
6.684906491666666

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.570356303292733

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.841463018747932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.87912429486052

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
148.91699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,13R,21R)-9,19-dimethoxy-18-methyl-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15(20),16,18-hexaene-17,21-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       7.107   2.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.720   3.806   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.236   4.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.849   5.706   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.946   6.787   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.430   6.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.817   4.886   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.302   4.476   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.958   8.327   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.877   9.424   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.556   7.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.309   5.718   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.228   6.816   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.889   6.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.439   6.836   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.427   8.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.912   9.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.240   8.356   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.337   9.436   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.755   9.157   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.743  10.696   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.779   6.077   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.791   4.537   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.463   3.756   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.877   4.516   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.475   2.216   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.853   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.841  -0.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.499  -0.864   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.826  -0.083   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.814   1.457   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.351   6.056   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.478  10.842   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.550  12.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.150  13.489   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.678  13.679   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.606  12.450   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.006  11.032   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.138   3.135   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.525   1.645   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   19   33                                             
CONECT   11   10   12   32                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   10                                                       
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   14                                                       
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   11                                                            
CONECT   33   10   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39    3   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₀O₇

Average Mass

538.5960 Da

Monoisotopic Mass

538.19915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C2CC[C@H](OC2=C2[C@@H]3[C@@H](O)[C@@](OC2=C1)(OC1=C3C(OC)=C(C)C(O)=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H30O7/c1-18-22(34)16-25-27(30(18)37-3)29-28-26(40-33(39-25,32(29)35)20-12-8-5-9-13-20)17-24(36-2)21-14-15-23(38-31(21)28)19-10-6-4-7-11-19/h4-13,16-17,23,29,32,34-35H,14-15H2,1-3H3/t23-,29+,32+,33+/m0/s1

InChI Key

VVMNOJJSVJYOFS-IEPJYCOBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Pyranoflavonoid
7-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Pyranochromene
1-benzopyran
Benzopyran
Chromane
Anisole
1-hydroxy-2-unsubstituted benzenoid
Ketal
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00013279

Chemspider ID

154455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dracoflavan B1 (NP0139362)

MOL for NP0139362 (Dracoflavan B1)

3D MOL for NP0139362 (Dracoflavan B1)

3D SDF for NP0139362 (Dracoflavan B1)

3D-SDF for NP0139362 (Dracoflavan B1)

PDB for NP0139362 (Dracoflavan B1)

3D PDB for NP0139362 (Dracoflavan B1)

SMILES for NP0139362 (Dracoflavan B1)

INCHI for NP0139362 (Dracoflavan B1)

Structure for NP0139362 (Dracoflavan B1)

3D Structure for NP0139362 (Dracoflavan B1)