NP-MRD: Showing NP-Card for (+)-Conoflorine (NP0066960)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 11:10:36 UTC

Updated at

2022-04-28 11:10:36 UTC

NP-MRD ID

NP0066960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Conoflorine

Description

Voaphylline belongs to the class of organic compounds known as quebrachamine alkaloids. These are alkaloids with a structure based on the quebrachamine skeleton, a tetracyclic compound that is derived by fission of the 7,21 bond of the aspidospermidine skeleton. Some quebrachamine alkaloids lack the C-16 methoxycarbonyl group. (+)-Conoflorine is found in Callichilia barteri, Ervatamia coronaria, Ervatamia divaricata Gouyahua, Ervatamia officinalis , Ervatamia polyneura, Hazunta modesta spp.modesta var.divaricata, Pagiantha macrocarpa, Peschiera buchtieni, Stemmadenia grandiflora, Stemmadenia tomentosa, Stenosolen heterophyllus, Tabernaemontana africana, Tabernaemontana chippii, Tabernaemontana coffeoides Boj., Tabernaemontana cymosa, Tabernaemontana dichotoma Roxb.ex Wall , Tabernaemontana divaricata (L.)R.Br. , Tabernaemontana eglandulosa, Tabernaemontana heterophylla, Tabernaemontana longiflora Benth., Tabernaemontana macrocarpa Jack, Tabernaemontana pandacaqui, Tabernaemontana retusa (Lam.) Pichon, Tabernaemontana undulata Vahl , Tabernanthe iboga, Vinca sardoa and Voacanga africana Stapf. . Based on a literature review very few articles have been published on voaphylline.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
   -2.4148   -1.1928   -2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -0.4252   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    0.2736   -0.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3483    1.1566   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    1.7841   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.1092   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.0022   -1.6193 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    0.3085   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -0.0796   -2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -0.8074   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -1.1820   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -0.7909    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -0.0631   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    0.4512    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    0.3444    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -0.7648    2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.3110    1.6360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -0.2228    2.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    0.6631    2.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6021    1.9081    1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    0.9878    0.7157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4794   -0.8473    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.5264   -3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -1.8748   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -1.8414   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    0.3408   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -1.0915   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    0.5107   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    1.8871   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    1.8424    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    2.8571   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.3975   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    0.1818   -3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041   -1.1161   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -1.7540    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -1.0768    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    0.0963    2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    1.3289    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -1.5862    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -1.1964    3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    0.2388    3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477   -1.1971    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    0.7994    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    1.3395    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -1.6430    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.2184   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3 22  1  0
 22 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14  6  2  0
  6  5  1  0
  5  4  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 21  3  1  0
 13 14  1  0
  4  3  1  0
 13  8  1  0
 21 19  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
 22 45  1  0
 22 46  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  1
 21 44  1  6
 16 39  1  0
 16 40  1  0
 15 37  1  0
 15 38  1  0
  5 30  1  0
  5 31  1  0
  4 28  1  0
  4 29  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
M  END


  Mrv1652304282213102D          

 22 26  0  0  1  0            999 V2000
    8.7571    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424    2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6246    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2540    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081    0.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091    2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    2.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    2.2817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0611    1.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9068    1.2331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5633    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    1.6705    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
 15 22  1  6  0  0  0
 14 22  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0066960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@]12CN(C[C@H]3O[C@@H]13)CCC1=C(CC2)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O/c1-2-19-9-7-16-14(13-5-3-4-6-15(13)20-16)8-10-21(12-19)11-17-18(19)22-17/h3-6,17-18,20H,2,7-12H2,1H3/t17-,18-,19+/m1/s1

> <INCHI_KEY>
OGDFTQDRHAGLTB-QRVBRYPASA-N

> <FORMULA>
C19H24N2O

> <MOLECULAR_WEIGHT>
296.414

> <EXACT_MASS>
296.188863401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.03070349801425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15S,16S,18R)-15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.0^{4,12}.0^{5,10}.0^{16,18}]icosa-4(12),5,7,9-tetraene

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.321567222666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.127770805270718

> <JCHEM_PKA_STRONGEST_BASIC>
7.7260181898179185

> <JCHEM_POLAR_SURFACE_AREA>
31.560000000000002

> <JCHEM_REFRACTIVITY>
88.38430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15S,16S,18R)-15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.0^{4,12}.0^{5,10}.0^{16,18}]icosa-4(12),5,7,9-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

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      16.347   3.187   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.759   4.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.233   4.814   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.293   3.593   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.881   2.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.407   1.967   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      12.709   1.171   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.397   1.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.758   3.475   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.033   4.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.537   5.455   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.960   5.066   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.358   5.375   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.243   4.259   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.714   2.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.293   2.302   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.518   1.236   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.114   1.070   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.759   3.652   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.543   0.957   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.332  -0.365   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.209   3.118   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   19   20                                             
CONECT   17   16   18                                                       
CONECT   18   17    8                                                       
CONECT   19   16   12                                                       
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   15   14                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄N₂O

Average Mass

296.4140 Da

Monoisotopic Mass

296.18886 Da

IUPAC Name

(15S,16S,18R)-15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.0^{4,12}.0^{5,10}.0^{16,18}]icosa-4(12),5,7,9-tetraene

Traditional Name

(15S,16S,18R)-15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.0^{4,12}.0^{5,10}.0^{16,18}]icosa-4(12),5,7,9-tetraene

CAS Registry Number

Not Available

SMILES

CC[C@]12CN(C[C@H]3O[C@@H]13)CCC1=C(CC2)NC2=CC=CC=C12

InChI Identifier

InChI=1S/C19H24N2O/c1-2-19-9-7-16-14(13-5-3-4-6-15(13)20-16)8-10-21(12-19)11-17-18(19)22-17/h3-6,17-18,20H,2,7-12H2,1H3/t17-,18-,19+/m1/s1

InChI Key

OGDFTQDRHAGLTB-QRVBRYPASA-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
Callichilia barteri	LOTUS Database	35616633
Ervatamia coronaria	Plant	KNApSAcK
Ervatamia divaricata Gouyahua	Plant	KNApSAcK
Ervatamia officinalis	Plant	KNApSAcK
Ervatamia polyneura	Plant	KNApSAcK
Hazunta modesta spp.modesta var.divaricata	Plant	KNApSAcK
Pagiantha macrocarpa	Plant	KNApSAcK
Peschiera buchtieni	Plant	KNApSAcK
Stemmadenia grandiflora	Plant	KNApSAcK
Stemmadenia tomentosa	Plant	KNApSAcK
Stenosolen heterophyllus	Plant	KNApSAcK
Tabernaemontana africana	LOTUS Database	35616633
Tabernaemontana chippii	Plant	KNApSAcK
Tabernaemontana coffeoides Boj.	Plant	KNApSAcK
Tabernaemontana cymosa	LOTUS Database	35616633
Tabernaemontana dichotoma Roxb.ex Wall	Plant	KNApSAcK
Tabernaemontana divaricata (L.)R.Br.	Plant	KNApSAcK
Tabernaemontana eglandulosa	LOTUS Database	35616633
Tabernaemontana heterophylla	LOTUS Database	35616633
Tabernaemontana longiflora Benth.	Plant	KNApSAcK
Tabernaemontana macrocarpa Jack	Plant	KNApSAcK
Tabernaemontana pandacaqui	LOTUS Database	35616633
Tabernaemontana retusa (Lam.) Pichon	Plant	KNApSAcK
Tabernaemontana undulata	Plant	KNApSAcK
Tabernanthe iboga	LOTUS Database	35616633
Vinca sardoa	Plant	KNApSAcK
Voacanga africana Stapf.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quebrachamine alkaloids. These are alkaloids with a structure based on the quebrachamine skeleton, a tetracyclic compound that is derived by fission of the 7,21 bond of the aspidospermidine skeleton. Some quebrachamine alkaloids lack the C-16 methoxycarbonyl group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Quebrachamine alkaloids

Sub Class

Not Available

Direct Parent

Quebrachamine alkaloids

Alternative Parents

Substituents

Quebrachamine skeleton
3-alkylindole
Indole
Indole or derivatives
Para-oxazepine
Epoxypiperidine
Aralkylamine
Benzenoid
Piperidine
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Oxacycle
Azacycle
Dialkyl ether
Oxirane
Ether
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	3.33	ALOGPS
logP	3.32	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	17.13	ChemAxon
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	31.56 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.38 m³·mol⁻¹	ChemAxon
Polarizability	34.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00024485

Chemspider ID

8645279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10469868

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Conoflorine (NP0066960)

MOL for NP0066960 ((+)-Conoflorine)

3D MOL for NP0066960 ((+)-Conoflorine)

3D SDF for NP0066960 ((+)-Conoflorine)

3D-SDF for NP0066960 ((+)-Conoflorine)

PDB for NP0066960 ((+)-Conoflorine)

3D PDB for NP0066960 ((+)-Conoflorine)

SMILES for NP0066960 ((+)-Conoflorine)

INCHI for NP0066960 ((+)-Conoflorine)

Structure for NP0066960 ((+)-Conoflorine)

3D Structure for NP0066960 ((+)-Conoflorine)