NP-MRD: Showing NP-Card for Cancentrine (NP0050954)

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Record Information

Version

2.0

Created at

2022-04-27 22:25:26 UTC

Updated at

2022-04-27 22:25:27 UTC

NP-MRD ID

NP0050954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cancentrine

Description

Cancentrine belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. Cancentrine is found in Dicentra canadensis . Based on a literature review very few articles have been published on Cancentrine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200252D          

 45 54  0  0  1  0            999 V2000
    4.9658    1.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282200252D          

 45 54  0  0  1  0            999 V2000
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    0.7266    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    3.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5763    2.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    0.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -1.4031    0.0000 O   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  2  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  2  0  0  0  0
  1 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
  2 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 20 30  1  0  0  0  0
 28 31  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  4 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C[C@H]3[C@H]4C[C@]5([C@H]6OC1=C2[C@@]46CCN3C)N1CCC2=CC=C(OC)C3=C2C1=C(C5=O)C1=C(O3)C(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36+/m1/s1

> <INCHI_KEY>
XWPPHGONALRWBY-SMUAMFJKSA-N

> <FORMULA>
C36H34N2O7

> <MOLECULAR_WEIGHT>
606.675

> <EXACT_MASS>
606.236601443

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
65.31415743165854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,5S,13S)-14'-hydroxy-8,10',15'-trimethoxy-14-methyl-6,12'-dioxa-4',14-diazaspiro[pentacyclo[9.5.1.0^{1,5}.0^{2,13}.0^{7,17}]heptadecane-4,3'-pentacyclo[9.7.2.0^{4,19}.0^{7,20}.0^{13,18}]icosane]-1'(19'),7(17),7',8,9',10,11'(20'),13'(18'),14',16'-decaen-2'-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.291397361699286

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.130467288016686

> <JCHEM_PKA_STRONGEST_BASIC>
8.750355788888225

> <JCHEM_POLAR_SURFACE_AREA>
89.93

> <JCHEM_REFRACTIVITY>
167.34239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5S,13S)-14'-hydroxy-8,10',15'-trimethoxy-14-methyl-6,12'-dioxa-4',14-diazaspiro[pentacyclo[9.5.1.0^{1,5}.0^{2,13}.0^{7,17}]heptadecane-4,3'-pentacyclo[9.7.2.0^{4,19}.0^{7,20}.0^{13,18}]icosane]-1'(19'),7(17),7',8,9',10,11'(20'),13'(18'),14',16'-decaen-2'-one

> <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       9.269   2.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.730   2.892   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.804   1.661   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.189   0.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.595  -0.459   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.963   0.248   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.263   1.759   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.616   1.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.348   3.022   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.541   4.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.001   4.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.194   5.602   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.655   5.558   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.923   4.203   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.426   3.840   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.308   2.305   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.991   1.508   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.894   5.467   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.374   4.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.774   3.472   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.930   2.880   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.776   1.433   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.194   1.817   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.356   3.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.531   4.602   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.608   5.909   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.357   5.828   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.809   4.602   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.105   2.849   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.739   2.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.147   5.366   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.017   4.121   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.497   2.621   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.382   1.513   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.831   0.040   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.331  -0.308   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.360   0.319   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.900   0.289   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.754  -1.991   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.506  -2.894   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.100  -2.265   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.942  -0.733   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.665  -4.425   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.417  -5.329   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.159  -2.619   0.000  0.00  0.00           O+0
CONECT    1    2    7   11                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    1   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    2   15                                                  
CONECT   15   14   16   18   21                                             
CONECT   16   15    3   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   24   30                                             
CONECT   21   20   15   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   20   25                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   19   28                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   20                                                       
CONECT   31   28                                                            
CONECT   32   25   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   23   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37    8   38                                                       
CONECT   38   37                                                            
CONECT   39    5   40   45                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41    4                                                       
CONECT   43   40   44                                                       
CONECT   44   43                                                            
CONECT   45   39                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₄N₂O₇

Average Mass

606.6750 Da

Monoisotopic Mass

606.23660 Da

IUPAC Name

(1R,2S,4R,5S,13S)-14'-hydroxy-8,10',15'-trimethoxy-14-methyl-6,12'-dioxa-4',14-diazaspiro[pentacyclo[9.5.1.0^{1,5}.0^{2,13}.0^{7,17}]heptadecane-4,3'-pentacyclo[9.7.2.0^{4,19}.0^{7,20}.0^{13,18}]icosane]-1'(19'),7(17),7',8,9',10,11'(20'),13'(18'),14',16'-decaen-2'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C[C@H]3[C@H]4C[C@]5([C@H]6OC1=C2[C@@]46CCN3C)N1CCC2=CC=C(OC)C3=C2C1=C(C5=O)C1=C(O3)C(O)=C(OC)C=C1

InChI Identifier

InChI=1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36+/m1/s1

InChI Key

XWPPHGONALRWBY-SMUAMFJKSA-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
Dicentra canadensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Dibenzoxepines

Direct Parent

Dibenzoxepines

Alternative Parents

Substituents

Dibenzoxepine
Diaryl ether
Tetralin
Tetrahydroisoquinoline
Coumaran
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Piperidine
Benzenoid
Pyrroline
Vinylogous amide
Ketone
Tertiary aliphatic amine
Tertiary amine
Enamine
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dibenzooxazepine (CHEBI:3346 )

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	4.32	ALOGPS
logP	3.29	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.13	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	167.34 m³·mol⁻¹	ChemAxon
Polarizability	65.31 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00001828

Chemspider ID

30791184

KEGG Compound ID

C09370

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5462434

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cancentrine (NP0050954)

MOL for NP0050954 (Cancentrine)

3D MOL for NP0050954 (Cancentrine)

3D SDF for NP0050954 (Cancentrine)

3D-SDF for NP0050954 (Cancentrine)

PDB for NP0050954 (Cancentrine)

3D PDB for NP0050954 (Cancentrine)

SMILES for NP0050954 (Cancentrine)

INCHI for NP0050954 (Cancentrine)

Structure for NP0050954 (Cancentrine)

3D Structure for NP0050954 (Cancentrine)