NP-MRD: Showing NP-Card for 2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium (NP0312464)

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Record Information

Version

2.0

Created at

2022-09-11 09:16:22 UTC

Updated at

2022-09-11 09:16:22 UTC

NP-MRD ID

NP0312464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium

Description

Litcubinine belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Litcubinine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Litcubinine has been detected, but not quantified in, fruits. 2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium is found in Litsea cubeba. This could make litcubinine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    5.9356   -0.2805   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    0.4539   -0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.3737    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017   -0.4078   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -0.4752   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.2690    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    1.0590    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    1.1245    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    1.9336    1.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    0.2598    0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8452    1.5044    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    1.0924    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    1.8376    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    1.2409    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107    2.0357   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247   -0.1360    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804   -0.7560    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -0.8899    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.2872    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -0.7852    0.1539 N   0  0  2  0  0  4  0  0  0  0  0  0
   -0.8956   -2.0488    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.0283   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -1.3265   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198    0.1916   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -1.3055   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454   -0.3380   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -1.0093   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    1.6625    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    2.4753    2.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    0.2480    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    2.4119    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.5746   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    2.9281    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    3.0364   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164   -1.7664    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -1.9645    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -2.1969    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -2.8750    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -2.0892    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -1.9588   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -0.2342   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -1.1489   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -2.4048   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23  5  1  0
  5  4  2  0
  4  3  1  0
  5  6  1  0
 20 10  1  0
 19 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  9 29  1  0
  7 28  1  0
 10 30  1  1
 11 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
  4 27  1  0
M  CHG  1  20   1
M  END


  Mrv0541 05061306372D          

 23 26  0  0  0  0            999 V2000
    4.7554   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776   -2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7486   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0066   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5539   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -0.9832    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2820   -2.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -0.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -2.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0249   -1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19  1  1  0  0  0  0
 19  4  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23 18  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
NP0312464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2C3CC4=CC(O)=C(O)C=C4[N+]3(C)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO4/c1-19-4-3-10-7-18(23-2)17(22)8-12(10)14(19)5-11-6-15(20)16(21)9-13(11)19/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22)/p+1

> <INCHI_KEY>
HVZWFRMKXRRMBK-UHFFFAOYSA-O

> <FORMULA>
C18H20NO4

> <MOLECULAR_WEIGHT>
314.3557

> <EXACT_MASS>
314.139233133

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.084941255120256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,9,10-trihydroxy-3-methoxy-7-methyl-5H,6H,7H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
-1.1713999914717461

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.350854807123997

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172383952681601

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89286645816497

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
98.9872

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,9,10-trihydroxy-3-methoxy-7-methyl-5H,6H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.877  -0.643   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.692  -4.058   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.082  -0.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.544  -0.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.733  -4.324   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.924  -4.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.464  -1.571   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.079  -4.322   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.070  -1.409   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.926  -1.659   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.293  -3.779   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.234  -3.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.366  -2.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.697  -3.123   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.628  -3.653   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.702  -2.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.616  -4.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.309  -2.859   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.852  -1.835   0.000  0.00  0.00           N+1
HETATM   20  O   UNK     0       4.260  -4.358   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.406  -1.282   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      15.461  -5.522   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.846  -2.771   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   23                                                            
CONECT    3    4   10                                                       
CONECT    4    3   19                                                       
CONECT    5   11   14                                                       
CONECT    6   11   15                                                       
CONECT    7   10   18                                                       
CONECT    8   12   17                                                       
CONECT    9   13   16                                                       
CONECT   10    3    7   12                                                  
CONECT   11    5    6   13                                                  
CONECT   12    8   10   14                                                  
CONECT   13    9   11   19                                                  
CONECT   14    5   12   19                                                  
CONECT   15    6   16   20                                                  
CONECT   16    9   15   21                                                  
CONECT   17    8   18   22                                                  
CONECT   18    7   17   23                                                  
CONECT   19    1    4   13   14                                             
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23    2   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Value	Source
(-)-Litcubinine	HMDB

Chemical Formula

C₁₈H₂₀NO₄

Average Mass

314.3557 Da

Monoisotopic Mass

314.13923 Da

IUPAC Name

2,9,10-trihydroxy-3-methoxy-7-methyl-5H,6H,7H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium

Traditional Name

2,9,10-trihydroxy-3-methoxy-7-methyl-5H,6H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C3CC4=CC(O)=C(O)C=C4[N+]3(C)CCC2=C1

InChI Identifier

InChI=1S/C18H19NO4/c1-19-4-3-10-7-18(23-2)17(22)8-12(10)14(19)5-11-6-15(20)16(21)9-13(11)19/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22)/p+1

InChI Key

HVZWFRMKXRRMBK-UHFFFAOYSA-O

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
Litsea cubeba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Indole or derivatives
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aralkylamine
Benzenoid
Quaternary ammonium salt
Ether
Polyol
Azacycle
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic salt
Organic cation
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
logP	1.42	ALOGPS
logP	-1.2	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	98.99 m³·mol⁻¹	ChemAxon
Polarizability	34.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032650

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010599

KNApSAcK ID

C00027560

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

85190560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium (NP0312464)

MOL for NP0312464 (2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium)

3D MOL for NP0312464 (2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium)

3D SDF for NP0312464 (2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium)

3D-SDF for NP0312464 (2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium)

PDB for NP0312464 (2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium)

3D PDB for NP0312464 (2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium)

SMILES for NP0312464 (2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium)

INCHI for NP0312464 (2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium)

Structure for NP0312464 (2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium)

3D Structure for NP0312464 (2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium)