NP-MRD: Showing NP-Card for (3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione (NP0241873)

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Record Information

Version

2.0

Created at

2022-09-07 02:03:31 UTC

Updated at

2022-09-07 02:03:31 UTC

NP-MRD ID

NP0241873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione

Description

(3S,6S,6aR,10S,13S,17aS,17bR)-1,6,13-trihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,6H,6aH,9H,10H,13H,14H,15H,16H,17H,17bH-cyclotrideca[e]isoindole-14,17-dione belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. (3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione is found in Ulva intestinalis. Based on a literature review very few articles have been published on (3S,6S,6aR,10S,13S,17aS,17bR)-1,6,13-trihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,6H,6aH,9H,10H,13H,14H,15H,16H,17H,17bH-cyclotrideca[e]isoindole-14,17-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204032D          

 39 43  0  0  1  0            999 V2000
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  2 38  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072204032D          

 39 43  0  0  1  0            999 V2000
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    3.1531   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -1.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9469   -0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -2.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -3.5192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4158   -3.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7692   -2.8857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8240   -3.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  1  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 36  1  1  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0241873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](CC4=CNC5=CC=CC=C45)N=C(O)[C@@]23C(=O)CCC(=O)[C@@H](O)\C(C)=C\1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,23,25,28-30,33,37-38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,28-,29-,30+,32+/m0/s1

> <INCHI_KEY>
LXPGDDICGFGPQK-BOFQXVKOSA-N

> <FORMULA>
C32H38N2O5

> <MOLECULAR_WEIGHT>
530.665

> <EXACT_MASS>
530.278072332

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.149945366604136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,6aR,10S,13S,17aS,17bR)-1,6,13-trihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,6H,6aH,9H,10H,13H,14H,15H,16H,17H,17bH-cyclotrideca[e]isoindole-14,17-dione

> <JCHEM_LOGP>
4.342275283666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.810170624097296

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.378768055222021

> <JCHEM_PKA_STRONGEST_BASIC>
2.7618359069933094

> <JCHEM_POLAR_SURFACE_AREA>
122.97999999999999

> <JCHEM_REFRACTIVITY>
152.8619

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,6aR,10S,13S,17aS,17bR)-1,6,13-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3H,6H,6aH,9H,10H,13H,15H,16H,17bH-cyclotrideca[e]isoindole-14,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.226  -5.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.054  -4.707   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.048  -3.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.430  -2.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.231  -2.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.451  -0.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.347   0.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.724   1.777   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.261   2.960   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.559   4.264   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.052   3.886   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.332   4.743   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.713   4.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.816   2.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.536   1.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.154   2.349   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.968  -0.527   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.473  -1.847   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.211  -2.109   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.613  -2.993   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.972  -1.996   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.608  -2.729   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.349  -0.503   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.886  -0.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.458  -1.830   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.306  -2.852   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.936  -2.639   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.234  -1.810   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.038  -4.176   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.420  -4.855   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.759  -5.033   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.861  -6.569   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.243  -7.249   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.581  -7.426   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.200  -6.746   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.097  -5.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.716  -4.530   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.436  -5.387   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.538  -6.923   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   11                                                  
CONECT   17    6   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    5   21   37                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   20   38                                                  
CONECT   38   37    2   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈N₂O₅

Average Mass

530.6650 Da

Monoisotopic Mass

530.27807 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](CC4=CNC5=CC=CC=C45)N=C(O)[C@@]23C(=O)CCC(=O)[C@@H](O)\C(C)=C\1

InChI Identifier

InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,23,25,28-30,33,37-38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,28-,29-,30+,32+/m0/s1

InChI Key

LXPGDDICGFGPQK-BOFQXVKOSA-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

Species Name	Source	Reference
Ulva intestinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
3-alkylindole
Indole
Indole or derivatives
Isoindole
Pyrrolidone
2-pyrrolidone
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrolidine
Pyrrole
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Cyclic ketone
Ketone
Lactam
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Alcohol
Carbonyl group
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

8590092

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10414658

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione (NP0241873)

MOL for NP0241873 ((3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione)

3D MOL for NP0241873 ((3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione)

3D SDF for NP0241873 ((3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione)

3D-SDF for NP0241873 ((3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione)

PDB for NP0241873 ((3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione)

3D PDB for NP0241873 ((3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione)

SMILES for NP0241873 ((3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione)

INCHI for NP0241873 ((3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione)

Structure for NP0241873 ((3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione)

3D Structure for NP0241873 ((3s,3ar,6s,6ar,10s,13s,17as)-1,6,13-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,13h,15h,16h-cyclotrideca[d]isoindole-14,17-dione)