NP-MRD: Showing NP-Card for Delagoenine (NP0069789)

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Record Information

Version

2.0

Created at

2022-04-28 15:07:40 UTC

Updated at

2022-04-28 15:07:41 UTC

NP-MRD ID

NP0069789

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Delagoenine

Description

(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]Hexadeca-2,4,6-trien-12-yl acetate belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. Delagoenine is found in Crinum delagoense and Crinum stuhlmannii. Based on a literature review very few articles have been published on (1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]Hexadeca-2,4,6-trien-12-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.9552   -1.8486   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -0.8313    0.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -0.5692    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -1.3324   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.0532   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.0116   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.7512    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.4749    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    1.2129    1.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045    2.2843    2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915    0.2750   -0.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7446    1.0010    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.6507    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    0.2215    0.1929 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2922   -0.1114    0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.5413    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    0.2128    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    1.4932   -0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.9919   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -1.0458   -0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3957   -1.3529   -1.8174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -1.8787   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.0909   -2.5173 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6593    0.0032   -3.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    1.0176   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -2.7636   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828   -1.5582   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765   -2.0899    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -2.1477   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    1.5759    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    1.9184    3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    3.0254    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605    2.8093    3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.7391    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    2.1086    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -0.2236    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    1.5381    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    1.0719   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275    0.9069    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4614    0.3890   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999   -0.8290    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -1.1908   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -1.8746    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -1.8272    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -1.8511   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -2.9344   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -0.0933   -3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    0.9398   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618    1.7978   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.5418   -1.7877 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
  9 10  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 22  1  0
 22 21  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 11 25  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 19  1  0
 19 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  5  4  2  0
  4  3  1  0
 11  6  1  0
 20 11  1  0
 20 21  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
  7 30  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  6
 24 48  1  0
 25 49  1  0
 25 50  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  6
 19 42  1  0
 19 43  1  0
 20 44  1  1
 17 39  1  0
 17 40  1  0
 17 41  1  0
  4 29  1  0
M  END


  Mrv1652304282217072D          

 25 28  0  0  1  0            999 V2000
   -0.1255    0.1757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9469    0.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -0.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    1.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8542    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5191   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    0.2306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3651    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    1.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -0.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 11 21  1  1  0  0  0
  1 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(CN3[C@H](O)C[C@@]22CC[C@H](C[C@H]32)OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO5/c1-11(21)25-13-4-5-19-9-18(22)20(17(19)7-13)10-12-6-15(23-2)16(24-3)8-14(12)19/h6,8,13,17-18,22H,4-5,7,9-10H2,1-3H3/t13-,17+,18-,19+/m1/s1

> <INCHI_KEY>
QIJBMKFTBGPWQV-MAAHGYRXSA-N

> <FORMULA>
C19H25NO5

> <MOLECULAR_WEIGHT>
347.411

> <EXACT_MASS>
347.173272909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21030049816637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-12-yl acetate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.2172570029999996

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.552588006686168

> <JCHEM_PKA_STRONGEST_BASIC>
7.68372096619497

> <JCHEM_POLAR_SURFACE_AREA>
68.23

> <JCHEM_REFRACTIVITY>
91.63409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.234   0.328   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.768   0.184   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       0.561  -0.991   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.088  -1.191   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.394  -0.032   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.597  -0.764   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.852   0.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.708   1.661   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.217   2.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.052   1.411   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.764   2.254   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.595   0.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.836  -0.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.246   0.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.415   1.961   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.174   2.873   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.487  -0.481   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.318  -2.012   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.908  -2.631   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.559  -2.924   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.301   1.772   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.964   2.552   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.819   4.086   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.252  -0.514   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.508   0.377   0.000  0.00  0.00           C+0
CONECT    1    2    3   21                                                  
CONECT    2    1                                                            
CONECT    3    1    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   16   21                                             
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   11    1                                                       
CONECT   22    8   23                                                       
CONECT   23   22                                                            
CONECT   24    7   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Value	Source
(1S,10S,12R,16R)-16-Hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.0,.0,]hexadeca-2,4,6-trien-12-yl acetic acid	Generator

Chemical Formula

C₁₉H₂₅NO₅

Average Mass

347.4110 Da

Monoisotopic Mass

347.17327 Da

IUPAC Name

(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-12-yl acetate

Traditional Name

(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-12-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(CN3[C@H](O)C[C@@]22CC[C@H](C[C@H]32)OC(C)=O)=C1

InChI Identifier

InChI=1S/C19H25NO5/c1-11(21)25-13-4-5-19-9-18(22)20(17(19)7-13)10-12-6-15(23-2)16(24-3)8-14(12)19/h6,8,13,17-18,22H,4-5,7,9-10H2,1-3H3/t13-,17+,18-,19+/m1/s1

InChI Key

QIJBMKFTBGPWQV-MAAHGYRXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Crinum delagoense	Plant	KNApSAcK
Crinum stuhlmannii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Benzazepine
Tetrahydroisoquinoline
Indole or derivatives
Anisole
Azepine
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Carboxylic acid ester
Hemiaminal
Azacycle
Ether
Alkanolamine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	1.43	ALOGPS
logP	1.22	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.55	ChemAxon
pKa (Strongest Basic)	7.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.63 m³·mol⁻¹	ChemAxon
Polarizability	37.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

162974017

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Delagoenine (NP0069789)

MOL for NP0069789 (Delagoenine)

3D MOL for NP0069789 (Delagoenine)

3D SDF for NP0069789 (Delagoenine)

3D-SDF for NP0069789 (Delagoenine)

PDB for NP0069789 (Delagoenine)

3D PDB for NP0069789 (Delagoenine)

SMILES for NP0069789 (Delagoenine)

INCHI for NP0069789 (Delagoenine)

Structure for NP0069789 (Delagoenine)

3D Structure for NP0069789 (Delagoenine)