NP-MRD: Showing NP-Card for (1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium (NP0164688)

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Record Information

Version

2.0

Created at

2022-09-02 23:37:13 UTC

Updated at

2022-09-02 23:37:13 UTC

NP-MRD ID

NP0164688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium

Description

Subincanadine B belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. (1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium was first documented in 2006 (PMID: 16381581). Based on a literature review very few articles have been published on Subincanadine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.0443    0.5893    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.8801   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    0.3426   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -0.5380    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -0.7994    0.7950 N   0  0  1  0  0  4  0  0  0  0  0  0
    0.3589   -1.1650    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.4378    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -0.4593    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    0.4583    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    1.1760   -0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    0.7606   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346    1.1850   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287    0.5868   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045   -0.4451    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -0.8611    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -0.2706    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    0.4899    0.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9758    1.6376    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    0.4933   -0.9825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2046    1.5594   -1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.8464   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -1.6838   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -0.5175    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    1.1005   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    0.9977    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    1.5113   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -1.4997    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -0.1592    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -2.0956    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -0.3346    2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -2.4547    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -1.3913    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317    1.9644   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.9930   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    0.9003   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -0.9518    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -1.6737    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    2.3130    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    1.3396    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    2.2428    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    1.7028   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.2372   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -0.8294   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -2.0780   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -2.4950   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  1
  5 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  1  6
 19 17  1  0
 17 18  1  1
 17  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  8 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 19  3  1  0
 10  9  1  0
 17  5  1  0
 11 16  1  0
  6  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
 22 44  1  0
 22 45  1  0
 21 42  1  0
 21 43  1  0
 20 41  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
 15 37  1  0
 14 36  1  0
 13 35  1  0
 12 34  1  0
 10 33  1  0
M  CHG  1   5   1
M  END


  Mrv1652309032201372D          

 22 26  0  0  1  0            999 V2000
    3.7097    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    1.4728    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    1.4315    2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -0.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    0.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4924    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1871   -1.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    0.9449    0.0000 C   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  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  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
  9 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
NP0164688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1/C[N@+]23CC[C@@]1(O)[C@@]2(C)C1=C(CC3)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N2O/c1-3-13-12-21-10-8-15-14-6-4-5-7-16(14)20-17(15)18(21,2)19(13,22)9-11-21/h3-7,20,22H,8-12H2,1-2H3/q+1/b13-3+/t18-,19+,21+/m1/s1

> <INCHI_KEY>
VJJNRBAFDPRZHQ-QDKBUEERSA-N

> <FORMULA>
C19H23N2O

> <MOLECULAR_WEIGHT>
295.405

> <EXACT_MASS>
295.180489789

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19519893132879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,13R,14S,15E)-15-ethylidene-14-hydroxy-13-methyl-1lambda5,11-diazapentacyclo[12.2.2.0^{1,13}.0^{4,12}.0^{5,10}]octadeca-4(12),5,7,9-tetraen-1-ylium

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
-2.0677781031384126

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.891102440663126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.937816474701092

> <JCHEM_PKA_STRONGEST_BASIC>
-4.137947687799625

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
100.4764

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13R,14S,15E)-15-ethylidene-14-hydroxy-13-methyl-1lambda5,11-diazapentacyclo[12.2.2.0^{1,13}.0^{4,12}.0^{5,10}]octadeca-4(12),5,7,9-tetraen-1-ylium

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.925   1.113   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.238   0.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.470   0.699   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.208   2.217   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.763   2.749   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0       2.672   3.992   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.203   3.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.825   2.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.916   1.175   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.817  -0.074   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.283   0.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.615  -0.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.951   0.388   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.956   1.928   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.624   2.703   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.288   1.937   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.385   1.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.919   1.044   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.286  -0.286   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.216  -1.891   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.841   0.246   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.580   1.764   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17   22                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   17                                                  
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    9    5   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    3   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21    5                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

View in JSmol

Synonyms

Value	Source
19,20-Dihydrosubincanadine b	MeSH

Chemical Formula

C₁₉H₂₃N₂O

Average Mass

295.4050 Da

Monoisotopic Mass

295.18049 Da

IUPAC Name

(1S,13R,14S,15E)-15-ethylidene-14-hydroxy-13-methyl-1lambda5,11-diazapentacyclo[12.2.2.0^{1,13}.0^{4,12}.0^{5,10}]octadeca-4(12),5,7,9-tetraen-1-ylium

Traditional Name

(1S,13R,14S,15E)-15-ethylidene-14-hydroxy-13-methyl-1lambda5,11-diazapentacyclo[12.2.2.0^{1,13}.0^{4,12}.0^{5,10}]octadeca-4(12),5,7,9-tetraen-1-ylium

CAS Registry Number

Not Available

SMILES

C\C=C1/C[N@+]23CC[C@@]1(O)[C@@]2(C)C1=C(CC3)C2=CC=CC=C2N1

InChI Identifier

InChI=1S/C19H23N2O/c1-3-13-12-21-10-8-15-14-6-4-5-7-16(14)20-17(15)18(21,2)19(13,22)9-11-21/h3-7,20,22H,8-12H2,1-2H3/q+1/b13-3+/t18-,19+,21+/m1/s1

InChI Key

VJJNRBAFDPRZHQ-QDKBUEERSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Stemmadenine-skeleton
Beta-carboline
Pyridoindole
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Piperidine
Benzenoid
N-alkylpyrrolidine
Tetraalkylammonium salt
Heteroaromatic compound
Pyrrole
Tertiary alcohol
Quaternary ammonium salt
Pyrrolidine
Azacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Amine
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	2.87	ALOGPS
logP	-2.1	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	36.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	100.48 m³·mol⁻¹	ChemAxon
Polarizability	34.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00026854

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

101195649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu Y, Luo S, Fu X, Fang F, Zhuang Z, Xiong W, Jia X, Zhai H: Facile construction of the pentacyclic framework of subincanadine B. Synthesis of 20-deethylenylated subincanadine B and 19,20-dihydrosubincanadine B. Org Lett. 2006 Jan 5;8(1):115-8. doi: 10.1021/ol0526367. [PubMed:16381581 ]
LOTUS database [Link]

Showing NP-Card for (1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium (NP0164688)

MOL for NP0164688 ((1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium)

3D MOL for NP0164688 ((1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium)

3D SDF for NP0164688 ((1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium)

3D-SDF for NP0164688 ((1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium)

PDB for NP0164688 ((1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium)

3D PDB for NP0164688 ((1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium)

SMILES for NP0164688 ((1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium)

INCHI for NP0164688 ((1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium)

Structure for NP0164688 ((1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium)

3D Structure for NP0164688 ((1s,13r,14s,15e)-15-ethylidene-14-hydroxy-13-methyl-1λ⁵,11-diazapentacyclo[12.2.2.0¹,¹³.0⁴,¹².0⁵,¹⁰]octadeca-4(12),5,7,9-tetraen-1-ylium)