NP-MRD: Showing NP-Card for Gnetuhainin E (NP0081083)

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Record Information

Version

2.0

Created at

2022-04-29 02:03:41 UTC

Updated at

2022-04-29 02:03:41 UTC

NP-MRD ID

NP0081083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gnetuhainin E

Description

Gnetuhainin E belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Gnetuhainin E is found in Gnetum hainanense. Based on a literature review very few articles have been published on Gnetuhainin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204032D          

 36 40  0  0  1  0            999 V2000
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    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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 35 59  1  0
M  END


  Mrv1652304292204032D          

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M  END
> <DATABASE_ID>
NP0081083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]([C@H]1[C@H]([C@@H](C2=C1C=C(O)C=C2O)C1=CC(O)=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O8/c29-15-3-1-13(2-4-15)28(36)27-21-10-19(33)12-23(35)25(21)24(14-7-17(31)9-18(32)8-14)26(27)20-6-5-16(30)11-22(20)34/h1-12,24,26-36H/t24-,26+,27-,28-/m1/s1

> <INCHI_KEY>
BNGOSMIQKCAGQH-KCPYNUOSSA-N

> <FORMULA>
C28H24O8

> <MOLECULAR_WEIGHT>
488.492

> <EXACT_MASS>
488.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.16977388484622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R)-2-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-1-[(S)-hydroxy(4-hydroxyphenyl)methyl]-2,3-dihydro-1H-indene-4,6-diol

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
4.410154640333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.222993285740586

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.795908574973538

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2009427628061724

> <JCHEM_POLAR_SURFACE_AREA>
161.84

> <JCHEM_REFRACTIVITY>
132.77580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R)-2-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-1-[(S)-hydroxy(4-hydroxyphenyl)methyl]-2,3-dihydro-1H-indene-4,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -2.726  -5.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.189  -6.622   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.696  -6.943   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.841  -7.767   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.713   1.365   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.333  -1.303   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.841   5.161   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.348   4.841   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.824   3.376   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.793   2.232   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.378   5.985   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.250   1.728   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.232  -6.118   0.000  0.00  0.00           O+0
CONECT    1    2    6   36                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    3    9   12                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   13                                                       
CONECT   20   17                                                            
CONECT   21   11   22   29                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
CONECT   29   21                                                            
CONECT   30   10   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32    9   34                                                  
CONECT   34   33                                                            
CONECT   35   31                                                            
CONECT   36    1                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₄O₈

Average Mass

488.4920 Da

Monoisotopic Mass

488.14712 Da

IUPAC Name

(1S,2S,3R)-2-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-1-[(S)-hydroxy(4-hydroxyphenyl)methyl]-2,3-dihydro-1H-indene-4,6-diol

Traditional Name

(1S,2S,3R)-2-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-1-[(S)-hydroxy(4-hydroxyphenyl)methyl]-2,3-dihydro-1H-indene-4,6-diol

CAS Registry Number

Not Available

SMILES

O[C@@H]([C@H]1[C@H]([C@@H](C2=C1C=C(O)C=C2O)C1=CC(O)=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C28H24O8/c29-15-3-1-13(2-4-15)28(36)27-21-10-19(33)12-23(35)25(21)24(14-7-17(31)9-18(32)8-14)26(27)20-6-5-16(30)11-22(20)34/h1-12,24,26-36H/t24-,26+,27-,28-/m1/s1

InChI Key

BNGOSMIQKCAGQH-KCPYNUOSSA-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
Gnetum hainanense	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Indane
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.02	ALOGPS
logP	4.41	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	161.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.78 m³·mol⁻¹	ChemAxon
Polarizability	49.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

C00046754

Chemspider ID

10269599

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21635811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Gnetuhainin E (NP0081083)

MOL for NP0081083 (Gnetuhainin E)

3D MOL for NP0081083 (Gnetuhainin E)

3D SDF for NP0081083 (Gnetuhainin E)

3D-SDF for NP0081083 (Gnetuhainin E)

PDB for NP0081083 (Gnetuhainin E)

3D PDB for NP0081083 (Gnetuhainin E)

SMILES for NP0081083 (Gnetuhainin E)

INCHI for NP0081083 (Gnetuhainin E)

Structure for NP0081083 (Gnetuhainin E)

3D Structure for NP0081083 (Gnetuhainin E)