NP-MRD: Showing NP-Card for (7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol (NP0194658)

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Record Information

Version

2.0

Created at

2022-09-04 12:21:40 UTC

Updated at

2022-09-04 12:21:40 UTC

NP-MRD ID

NP0194658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol

Description

Isoplagiochin G belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on Isoplagiochin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214212D          

 42 47  0  0  0  0            999 V2000
    0.0625    1.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8472    2.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    3.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042214212D          

 42 47  0  0  0  0            999 V2000
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    3.7952   -2.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -1.7523    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 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
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC=C1)C(=O)C1=CC(O)=C(O)C2=C1OC1=CC=CC(=C1)\C=C/C1=CC=C(O)C(=C1)C1=CC(CC2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H26O7/c36-24-5-2-4-23(18-24)33(40)29-19-32(39)34(41)26-12-9-22-11-14-31(38)28(17-22)27-16-21(10-13-30(27)37)8-7-20-3-1-6-25(15-20)42-35(26)29/h1-8,10-11,13-19,36-39,41H,9,12H2/b8-7-

> <INCHI_KEY>
CUJQJRFSAARLNI-FPLPWBNLSA-N

> <FORMULA>
C35H26O7

> <MOLECULAR_WEIGHT>
558.586

> <EXACT_MASS>
558.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.69668226483677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1^{2,6}.1^{9,13}.0^{15,20}]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol

> <JCHEM_LOGP>
7.965242701333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.50353549197934

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.853662336836972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7197056925259555

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
161.65

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1^{2,6}.1^{9,13}.0^{15,20}]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0       0.117   2.714   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.158   1.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.544   2.523   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.819   1.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.204   2.331   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.315   3.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.040   4.731   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.150   6.267   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.654   4.059   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.048   0.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.323  -0.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.213  -2.085   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.488  -2.949   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.827  -2.758   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.717  -4.294   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.448  -1.894   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.338  -0.358   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.823   1.103   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.831   2.268   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.239   0.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.729   0.393   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.811   1.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.403   2.974   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.913   3.363   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.206   2.582   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.370   1.574   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.060   0.197   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.588   0.006   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.186  -1.413   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.256  -2.641   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.855  -4.060   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.728  -2.449   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.130  -1.030   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.676  -3.964   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.186  -3.575   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.104  -4.671   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.512  -6.156   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.002  -6.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.084  -5.449   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.574  -5.839   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.302  -4.279   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.138  -3.271   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3                                                       
CONECT   10    2   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   42                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32   27                                                       
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   36   42                                                       
CONECT   42   41   16                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₂₆O₇

Average Mass

558.5860 Da

Monoisotopic Mass

558.16785 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC=C1)C(=O)C1=CC(O)=C(O)C2=C1OC1=CC=CC(=C1)\C=C/C1=CC=C(O)C(=C1)C1=CC(CC2)=CC=C1O

InChI Identifier

InChI=1S/C35H26O7/c36-24-5-2-4-23(18-24)33(40)29-19-32(39)34(41)26-12-9-22-11-14-31(38)28(17-22)27-16-21(10-13-30(27)37)8-7-20-3-1-6-25(15-20)42-35(26)29/h1-8,10-11,13-19,36-39,41H,9,12H2/b8-7-

InChI Key

CUJQJRFSAARLNI-FPLPWBNLSA-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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diaryl ether
Benzoyl
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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

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

101006808

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol (NP0194658)

MOL for NP0194658 ((7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol)

3D MOL for NP0194658 ((7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol)

3D SDF for NP0194658 ((7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol)

3D-SDF for NP0194658 ((7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol)

PDB for NP0194658 ((7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol)

3D PDB for NP0194658 ((7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol)

SMILES for NP0194658 ((7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol)

INCHI for NP0194658 ((7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol)

Structure for NP0194658 ((7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol)

3D Structure for NP0194658 ((7z)-16-(3-hydroxybenzoyl)-14-oxapentacyclo[21.3.1.1²,⁶.1⁹,¹³.0¹⁵,²⁰]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15(20),16,18,23,25-tridecaene-3,18,19,26-tetrol)