NP-MRD: Showing NP-Card for (3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate (NP0324193)

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Record Information

Version

2.0

Created at

2022-09-12 04:07:02 UTC

Updated at

2022-09-12 04:07:02 UTC

NP-MRD ID

NP0324193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate

Description

Daldinin belongs to the class of organic compounds known as cytochalasans. These are fungal metabolites structurally characterized by the presence of an isoindolone nucleus fused to a macrocyclic ring, which can either a lactone, as in cytochalasin B, a carbonate, as in cytochalasin E, or a carbocycle, as in cytochalasin D, H, and K. (3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate is found in Daldinia concentrica. (3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate was first documented in 2008 (PMID: 18503188). Based on a literature review a small amount of articles have been published on Daldinin (PMID: 19769341) (PMID: 34519434) (PMID: 33670169) (PMID: 34334519).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206072D          

 38 41  0  0  1  0            999 V2000
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  2 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122206072D          

 38 41  0  0  1  0            999 V2000
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    2.0551   -3.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -2.5675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9000   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -3.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -3.8987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -3.7027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0370   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -5.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -6.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -6.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -6.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -5.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -2.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0491   -2.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8744   -2.5879    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  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 36 28  1  6  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0324193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CC(=O)[C@]23[C@H]([C@H](CC4=CC=CC=C4)N=C2O)[C@H](C)C(=C)[C@@H](O)[C@@H]3\C=C\C[C@H](C)C[C@]1(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H41NO6/c1-18-11-10-14-23-28(35)20(3)19(2)27-24(15-22-12-8-7-9-13-22)32-29(36)31(23,27)25(34)16-26(37-6)30(5,17-18)38-21(4)33/h7-10,12-14,18-19,23-24,26-28,35H,3,11,15-17H2,1-2,4-6H3,(H,32,36)/b14-10+/t18-,19+,23-,24-,26+,27-,28+,30-,31+/m0/s1

> <INCHI_KEY>
POXWDDFZAWCGIG-CHZWMTGQSA-N

> <FORMULA>
C31H41NO6

> <MOLECULAR_WEIGHT>
523.67

> <EXACT_MASS>
523.293388044

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.895514795664795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6S,6aR,10S,12S,13R,15aS,15bR)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3H,4H,5H,6H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-12-yl acetate

> <JCHEM_LOGP>
3.3872729015718943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.242451216656406

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.771380362179909

> <JCHEM_PKA_STRONGEST_BASIC>
5.43439026227484

> <JCHEM_POLAR_SURFACE_AREA>
105.42000000000002

> <JCHEM_REFRACTIVITY>
145.80720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6S,6aR,10S,12S,13R,15aS,15bR)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3H,4H,6H,6aH,9H,10H,11H,13H,14H,15bH-cycloundeca[e]isoindol-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.160  -1.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.116  -2.907   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.541  -2.324   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.324  -0.724   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.759  -3.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.289  -2.561   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.958  -1.174   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.484  -1.381   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.758  -2.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.320  -2.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.045  -3.985   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.838  -5.511   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.595  -6.958   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.531  -5.462   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.778  -6.452   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.210  -5.886   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.552  -7.975   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.412  -6.095   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.647  -7.875   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.485  -9.328   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.195  -5.152   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.853  -5.534   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.836  -7.331   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.551  -4.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.547  -5.968   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.171  -6.433   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       2.737  -7.278   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.241  -6.912   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.069  -7.924   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.340  -9.422   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.829  -9.814   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.234 -11.300   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.150 -12.394   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.339 -12.002   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.744 -10.516   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.126  -5.376   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.092  -4.433   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.632  -4.831   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    5   25   36                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   24   37                                                  
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₁NO₆

Average Mass

523.6700 Da

Monoisotopic Mass

523.29339 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC(=O)[C@]23[C@H]([C@H](CC4=CC=CC=C4)N=C2O)[C@H](C)C(=C)[C@@H](O)[C@@H]3\C=C\C[C@H](C)C[C@]1(C)OC(C)=O

InChI Identifier

InChI=1S/C31H41NO6/c1-18-11-10-14-23-28(35)20(3)19(2)27-24(15-22-12-8-7-9-13-22)32-29(36)31(23,27)25(34)16-26(37-6)30(5,17-18)38-21(4)33/h7-10,12-14,18-19,23-24,26-28,35H,3,11,15-17H2,1-2,4-6H3,(H,32,36)/b14-10+/t18-,19+,23-,24-,26+,27-,28+,30-,31+/m0/s1

InChI Key

POXWDDFZAWCGIG-CHZWMTGQSA-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
Daldinia concentrica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cytochalasans. These are fungal metabolites structurally characterized by the presence of an isoindolone nucleus fused to a macrocyclic ring, which can either a lactone, as in cytochalasin B, a carbonate, as in cytochalasin E, or a carbocycle, as in cytochalasin D, H, and K.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cytochalasans

Sub Class

Not Available

Direct Parent

Cytochalasans

Alternative Parents

Substituents

Cytochalasan
Carbocyclic cytochalasan skeleton
Isoindolone
Isoindole or derivatives
Isoindole
Isoindoline
Benzenoid
2-pyrrolidone
Pyrrolidone
Monocyclic benzene moiety
Pyrrolidine
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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

C00035571

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

146683513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shao HJ, Qin XD, Dong ZJ, Zhang HB, Liu JK: Induced daldinin A, B, C with a new skeleton from cultures of the ascomycete Daldinia concentrica. J Antibiot (Tokyo). 2008 Mar;61(3):115-9. doi: 10.1038/ja.2008.119. [PubMed:18503188 ]
Lu Z, Wang Y, Miao C, Liu P, Hong K, Zhu W: Sesquiterpenoids and benzofuranoids from the marine-derived fungus Aspergillus ustus 094102. J Nat Prod. 2009 Oct;72(10):1761-7. doi: 10.1021/np900268z. [PubMed:19769341 ]
Zhang H, Lei XX, Shao S, Zhou X, Li Y, Yang B: Azaphilones and Meroterpenoids from the Soft Coral-Derived Fungus Penicillium glabrum glmu003. Chem Biodivers. 2021 Sep 14:e2100663. doi: 10.1002/cbdv.202100663. [PubMed:34519434 ]
Lambert C, Pourmoghaddam MJ, Cedeno-Sanchez M, Surup F, Khodaparast SA, Krisai-Greilhuber I, Voglmayr H, Stradal TEB, Stadler M: Resolution of the Hypoxylon fuscum Complex (Hypoxylaceae, Xylariales) and Discovery and Biological Characterization of Two of Its Prominent Secondary Metabolites. J Fungi (Basel). 2021 Feb 11;7(2):131. doi: 10.3390/jof7020131. [PubMed:33670169 ]
Sun Q, Hu S, Song Y, Zhu R, Li L, Li J, Zhang T, Gao Q, Wang Y, Fang L: Total Synthesis, Discovery and Biological Evaluation of Daldinin A Derivatives for Improving Hyperglycemia-Induced Endothelial Cell Death. Chem Pharm Bull (Tokyo). 2021;69(8):760-767. doi: 10.1248/cpb.c21-00211. [PubMed:34334519 ]
LOTUS database [Link]

Showing NP-Card for (3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate (NP0324193)

MOL for NP0324193 ((3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate)

3D MOL for NP0324193 ((3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate)

3D SDF for NP0324193 ((3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate)

3D-SDF for NP0324193 ((3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate)

PDB for NP0324193 ((3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate)

3D PDB for NP0324193 ((3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate)

SMILES for NP0324193 ((3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate)

INCHI for NP0324193 ((3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate)

Structure for NP0324193 ((3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate)

3D Structure for NP0324193 ((3s,3ar,4s,6s,6ar,10s,12s,13r,15as)-3-benzyl-1,6-dihydroxy-13-methoxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-12-yl acetate)