NP-MRD: Showing NP-Card for 3'-Hydroxymirificin (NP0140304)

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Record Information

Version

2.0

Created at

2022-06-29 21:22:19 UTC

Updated at

2022-06-29 21:22:20 UTC

NP-MRD ID

NP0140304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-Hydroxymirificin

Description

3'-Hydroxymirificin was first documented in 2017 (PMID: 29171242). Based on a literature review very few articles have been published on 3'-Hydroxymirificin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223222D          

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M  END

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 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
 15 33  1  0  0  0  0
 11 34  1  1  0  0  0
 10 35  1  6  0  0  0
  9 36  1  1  0  0  0
  3 37  1  1  0  0  0
  2 38  1  6  0  0  0
 38 39  1  0  0  0  0
  2 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C2=C(O)C=CC3=C2OC=C(C3=O)C2=CC(O)=C(O)C=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-8-26(36)9-39-25(24(26)35)38-7-16-19(32)20(33)21(34)23(40-16)17-14(29)4-2-11-18(31)12(6-37-22(11)17)10-1-3-13(28)15(30)5-10/h1-6,16,19-21,23-25,27-30,32-36H,7-9H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1

> <INCHI_KEY>
UXSOWCXXXQKAGC-QOIVFALESA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.496

> <EXACT_MASS>
564.147905582

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.36553587569197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.6069475753333342

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.674014631470012

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0290106541083635

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6450214822508693

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
131.4714

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one

> <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      -6.438   7.448   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.668   8.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.162   8.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.408   6.304   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.018   9.492   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.905   9.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.318   9.088   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.523  10.315   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   38   40                                             
CONECT    3    2    4   37                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15   19                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   27                                                            
CONECT   33   15                                                            
CONECT   34   11                                                            
CONECT   35   10                                                            
CONECT   36    9                                                            
CONECT   37    3                                                            
CONECT   38    2   39                                                       
CONECT   39   38                                                            
CONECT   40    2                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₄

Average Mass

564.4960 Da

Monoisotopic Mass

564.14791 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C2=C(O)C=CC3=C2OC=C(C3=O)C2=CC(O)=C(O)C=C2)[C@@H]1O

InChI Identifier

InChI=1S/C26H28O14/c27-8-26(36)9-39-25(24(26)35)38-7-16-19(32)20(33)21(34)23(40-16)17-14(29)4-2-11-18(31)12(6-37-22(11)17)10-1-3-13(28)15(30)5-10/h1-6,16,19-21,23-25,27-30,32-36H,7-9H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1

InChI Key

UXSOWCXXXQKAGC-QOIVFALESA-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

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

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

82826992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145874175

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang FR, Yang XW: [Absorption and transport of isoflavonoid compounds from Tongmai formula across human intestinal epithelial (Caco-2) cells in vitro]. Zhongguo Zhong Yao Za Zhi. 2017 Aug;42(16):3206-3212. doi: 10.19540/j.cnki.cjcmm.20170705.003. [PubMed:29171242 ]

Showing NP-Card for 3'-Hydroxymirificin (NP0140304)

MOL for NP0140304 (3'-Hydroxymirificin)

3D MOL for NP0140304 (3'-Hydroxymirificin)

3D SDF for NP0140304 (3'-Hydroxymirificin)

3D-SDF for NP0140304 (3'-Hydroxymirificin)

PDB for NP0140304 (3'-Hydroxymirificin)

3D PDB for NP0140304 (3'-Hydroxymirificin)

SMILES for NP0140304 (3'-Hydroxymirificin)

INCHI for NP0140304 (3'-Hydroxymirificin)

Structure for NP0140304 (3'-Hydroxymirificin)

3D Structure for NP0140304 (3'-Hydroxymirificin)