NP-MRD: Showing NP-Card for Isochromophilone XII (NP0084120)

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Record Information

Version

2.0

Created at

2022-04-29 04:57:06 UTC

Updated at

2022-04-29 04:57:06 UTC

NP-MRD ID

NP0084120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isochromophilone XII

Description

Isochromophilone XII is found in Diaporthe sp. IFB-3lp-10. Based on a literature review very few articles have been published on (7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206572D          

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M  END

     RDKit          3D

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  Mrv1652304292206572D          

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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  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
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  2  0  0  0  0
 13 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)\C=C(/C)\C=C\C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C31H33ClN2O4/c1-6-19(2)15-20(3)11-12-23-16-25-26(29(36)31(5,38-21(4)35)30(37)28(25)32)18-34(23)14-13-22-17-33-27-10-8-7-9-24(22)27/h7-12,15-19,33H,6,13-14H2,1-5H3/b12-11+,20-15+/t19-,31+/m0/s1

> <INCHI_KEY>
AVXDCMBMUQWUII-UXMZRRIFSA-N

> <FORMULA>
C31H33ClN2O4

> <MOLECULAR_WEIGHT>
533.07

> <EXACT_MASS>
532.2128853

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
59.346867563674124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl acetate

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
6.0796155039999995

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.155618306303765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2423981986229715

> <JCHEM_POLAR_SURFACE_AREA>
79.47

> <JCHEM_REFRACTIVITY>
155.46610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxoisoquinolin-7-yl acetate

> <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 Cl   UNK     0      -5.797  16.679   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      -4.291  16.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.260  17.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.754  17.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.700  18.723   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.229  17.398   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.348  18.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.600  20.039   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.873  19.040   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.278  15.719   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.228  15.399   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.736  18.968   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.815  14.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.308  14.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.832  13.110   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.863  11.965   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.387  10.501   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.881  10.181   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.405   8.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.310   7.470   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.405   6.224   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.060   8.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.393   9.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.369  12.286   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.400  11.141   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.906  11.461   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.937  10.317   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.443  10.637   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.461   8.852   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.491   7.708   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.015   6.243   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.997   8.028   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.028   6.883   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.845  13.750   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6   10                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   14                                                  
CONECT   11   10                                                            
CONECT   12    3                                                            
CONECT   13    2   14   38                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   19   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   16   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   28   13                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
(7R)-5-Chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl acetic acid	Generator

Chemical Formula

C₃₁H₃₃ClN₂O₄

Average Mass

533.0700 Da

Monoisotopic Mass

532.21289 Da

IUPAC Name

(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl acetate

Traditional Name

(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxoisoquinolin-7-yl acetate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)\C=C(/C)\C=C\C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCC1=CNC2=C1C=CC=C2

InChI Identifier

InChI=1S/C31H33ClN2O4/c1-6-19(2)15-20(3)11-12-23-16-25-26(29(36)31(5,38-21(4)35)30(37)28(25)32)18-34(23)14-13-22-17-33-27-10-8-7-9-24(22)27/h7-12,15-19,33H,6,13-14H2,1-5H3/b12-11+,20-15+/t19-,31+/m0/s1

InChI Key

AVXDCMBMUQWUII-UXMZRRIFSA-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
Diaporthe sp. IFB-3lp-10	Fungi	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	5.83	ALOGPS
logP	6.08	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	17.16	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.47 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	155.47 m³·mol⁻¹	ChemAxon
Polarizability	59.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053357

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

163184217

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isochromophilone XII (NP0084120)

MOL for NP0084120 (Isochromophilone XII)

3D MOL for NP0084120 (Isochromophilone XII)

3D SDF for NP0084120 (Isochromophilone XII)

3D-SDF for NP0084120 (Isochromophilone XII)

PDB for NP0084120 (Isochromophilone XII)

3D PDB for NP0084120 (Isochromophilone XII)

SMILES for NP0084120 (Isochromophilone XII)

INCHI for NP0084120 (Isochromophilone XII)

Structure for NP0084120 (Isochromophilone XII)

3D Structure for NP0084120 (Isochromophilone XII)