NP-MRD: Showing NP-Card for (3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione (NP0282727)

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Record Information

Version

2.0

Created at

2022-09-09 09:40:46 UTC

Updated at

2022-09-09 09:40:46 UTC

NP-MRD ID

NP0282727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Chaetoglobosin E, also known as penochalasin K, belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Chaetoglobosin E is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione is found in Chaetomium subaffine. (3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione was first documented in 1979 (PMID: 436014). Based on a literature review a small amount of articles have been published on chaetoglobosin E (PMID: 7116505) (PMID: 27141677) (PMID: 24418656).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211402D          

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M  END

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M  END


  Mrv1652309092211402D          

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    3.4595   -0.9805    0.0000 C   0  0  2  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  0  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  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  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>
NP0282727

> <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)CC[C@H](O)C(=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/h5-7,9-11,14,16-17,23,25-26,28,30,33,35,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,26-,28-,30+,32+/m0/s1

> <INCHI_KEY>
FPNAKNFLJIQADW-CNYNBRRPSA-N

> <FORMULA>
C32H38N2O5

> <MOLECULAR_WEIGHT>
530.665

> <EXACT_MASS>
530.278072332

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.659490492874745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,6aR,10S,14S,17aS,17bR)-1,6,14-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-13,17-dione

> <JCHEM_LOGP>
3.606016661007245

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.332808229711873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7620231185743624

> <JCHEM_PKA_STRONGEST_BASIC>
5.378790699792905

> <JCHEM_POLAR_SURFACE_AREA>
122.97999999999999

> <JCHEM_REFRACTIVITY>
153.06770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-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

Value	Source
Chaetoglobosin D	MeSH
Chaetoglobosin T	MeSH
Chaetoglobosin y	MeSH
Chaetoglobosins	MeSH
Chaetoglobosin a	MeSH
Chaetoglobosin C	MeSH
Chaetoglobosin Q	MeSH
Penochalasin K	MeSH
Chaetoglobosin b	MeSH
Chaetoglobosin R	MeSH
Chaetoglobosin u	MeSH
Chaetoglobosin W	MeSH
Chaetoglobosin F	MeSH
Chaetoglobosin K	MeSH
Chaetoglobosin V	MeSH

Chemical Formula

C₃₂H₃₈N₂O₅

Average Mass

530.6650 Da

Monoisotopic Mass

530.27807 Da

IUPAC Name

(3S,6S,6aR,10S,14S,17aS,17bR)-1,6,14-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-13,17-dione

Traditional Name

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

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)CC[C@H](O)C(=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/h5-7,9-11,14,16-17,23,25-26,28,30,33,35,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,26-,28-,30+,32+/m0/s1

InChI Key

FPNAKNFLJIQADW-CNYNBRRPSA-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
Chaetomium subaffine	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

indoles (CHEBI:68731 )
macrocycle (CHEBI:68731 )
cytochalasan alkaloid (CHEBI:68731 )

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	3.61	ChemAxon
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	5.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	122.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	153.07 m³·mol⁻¹	ChemAxon
Polarizability	58.66 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

C00011311

Chemspider ID

10406725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23259929

PDB ID

Not Available

ChEBI ID

68731

Good Scents ID

Not Available

References

General References

Sekita S, Yoshihira K, Natori S, Udagawa S, Sakabe F, Kurata H, Umeda M: Chaetoglobosins, cytotoxic 10-(indol-3-yl)-[13]cytochalasans from Chaetomium spp. I. Production, isolation and some cytological effects of chaetoglobosins A-J. Chem Pharm Bull (Tokyo). 1982 May;30(5):1609-17. doi: 10.1248/cpb.30.1609. [PubMed:7116505 ]
Shen L, Zhu L, Wei ZQ, Li XW, Li M, Song YC: [Chemical constituents from endophyte Chaetomium globosum in Imperata cylindrical]. Zhongguo Zhong Yao Za Zhi. 2015 Dec;40(23):4645-9. [PubMed:27141677 ]
Zheng QC, Kong MZ, Zhao Q, Chen GD, Tian HY, Li XX, Guo LD, Li J, Zheng YZ, Gao H: Chaetoglobosin Y, a new cytochalasan from Chaetomium globosum. Fitoterapia. 2014 Mar;93:126-31. doi: 10.1016/j.fitote.2013.12.022. Epub 2014 Jan 11. [PubMed:24418656 ]
Udagawa S, Muroi T, Kurata H, Sekita S, Yoshihira K, Natori S, Umeda M: The production of chaetoglobosins, sterigmatocystin, O-methylsterigmatocystin, and chaetocin by Chaetomium spp. and related fungi. Can J Microbiol. 1979 Feb;25(2):170-7. doi: 10.1139/m79-027. [PubMed:436014 ]
LOTUS database [Link]

Showing NP-Card for (3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione (NP0282727)

MOL for NP0282727 ((3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

3D MOL for NP0282727 ((3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

3D SDF for NP0282727 ((3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

3D-SDF for NP0282727 ((3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

PDB for NP0282727 ((3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

3D PDB for NP0282727 ((3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

SMILES for NP0282727 ((3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

INCHI for NP0282727 ((3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

Structure for NP0282727 ((3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)

3D Structure for NP0282727 ((3s,3ar,6s,6ar,10s,14s,17as)-1,6,14-trihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,14h,15h,16h-cyclotrideca[d]isoindole-13,17-dione)