NP-MRD: Showing NP-Card for (20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene (NP0249664)

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Record Information

Version

2.0

Created at

2022-09-07 12:16:52 UTC

Updated at

2022-09-07 12:16:52 UTC

NP-MRD ID

NP0249664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene

Description

(20R)-20-{[(4aS,5S,8R,8aS)-5-methoxy-5-methyl-8-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]Henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. (20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene is found in Zanthoxylum nitidum. Based on a literature review very few articles have been published on (20R)-20-{[(4aS,5S,8R,8aS)-5-methoxy-5-methyl-8-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]Henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214162D          

 43 49  0  0  1  0            999 V2000
    7.2621    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    1.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6736    0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    2.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908    3.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 43  1  0  0  0  0
M  END

     RDKit          3D

 88 94  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072214162D          

 43 49  0  0  1  0            999 V2000
    7.2621    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    1.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    2.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908    3.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    2.6753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1061    3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    4.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    4.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    5.4266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3348    5.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1310    4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    3.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    5.7796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2794    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    6.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    5.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    6.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    6.2261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1270    6.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    5.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    7.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    2.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    1.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    2.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    0.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 31 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C3=CC=C4C=C5OCOC5=CC4=C3N(C)[C@H](CC3=C[C@@H]4[C@H](CC[C@](C)(OC)[C@H]4CC3)C(C)C)C2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30-,37+/m1/s1

> <INCHI_KEY>
RDACIPRKFVDYFL-QJWVRHHFSA-N

> <FORMULA>
C37H45NO5

> <MOLECULAR_WEIGHT>
583.769

> <EXACT_MASS>
583.329773553

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.90790878427796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(20R)-20-{[(4aS,5S,8R,8aS)-5-methoxy-5-methyl-8-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1,3,8,10,12,14,16,18-octaene

> <JCHEM_LOGP>
7.545190675666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.384383203058319

> <JCHEM_POLAR_SURFACE_AREA>
49.39

> <JCHEM_REFRACTIVITY>
171.44119999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(20R)-20-{[(4aS,5S,8R,8aS)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1,3,8,10,12,14,16,18-octaene

> <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      13.556   2.601   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.454   3.676   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.971   3.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.591   1.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.108   1.351   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.006   2.426   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.386   3.918   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.869   4.335   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.249   5.827   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.147   6.903   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.284   4.994   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.665   6.486   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.563   7.562   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.943   9.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.841  10.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.358   9.713   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.978   8.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.080   7.145   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.256  10.789   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.388   9.516   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.853  11.422   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.602  10.524   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.637  12.281   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.119  12.698   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.221  11.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.704  12.039   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.806  10.963   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.084  13.531   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.802   4.577   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.700   5.653   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.421   3.085   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.524   2.009   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.143   0.517   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.661   0.100   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.558   1.176   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.076   0.759   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.974   1.835   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.354   3.327   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.837   3.744   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.939   2.668   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.052   4.150   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.132   3.166   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.563   1.736   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   21   23                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   15   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   11   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   40                                                  
CONECT   32   31    6   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   31   35                                                  
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   37                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₅NO₅

Average Mass

583.7690 Da

Monoisotopic Mass

583.32977 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C3=CC=C4C=C5OCOC5=CC4=C3N(C)[C@H](CC3=C[C@@H]4[C@H](CC[C@](C)(OC)[C@H]4CC3)C(C)C)C2=C1OC

InChI Identifier

InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30-,37+/m1/s1

InChI Key

RDACIPRKFVDYFL-QJWVRHHFSA-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
Zanthoxylum nitidum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Dihydrobenzophenanthridine alkaloids

Direct Parent

Dihydrobenzophenanthridine alkaloids

Alternative Parents

Substituents

Dihydrobenzophenanthridine alkaloid skeleton
Cadinane sesquiterpenoid
Sesquiterpenoid
Benzoquinoline
Phenanthridine
Naphthalene
Quinoline
Benzodioxole
Anisole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary amine
Organoheterocyclic compound
Acetal
Azacycle
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
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

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

163028811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene (NP0249664)

MOL for NP0249664 ((20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene)

3D MOL for NP0249664 ((20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene)

3D SDF for NP0249664 ((20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene)

3D-SDF for NP0249664 ((20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene)

PDB for NP0249664 ((20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene)

3D PDB for NP0249664 ((20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene)

SMILES for NP0249664 ((20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene)

INCHI for NP0249664 ((20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene)

Structure for NP0249664 ((20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene)

3D Structure for NP0249664 ((20r)-20-{[(4as,5s,8r,8as)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3h-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14,16,18-octaene)