NP-MRD: Showing NP-Card for (1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol (NP0225415)

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Record Information

Version

2.0

Created at

2022-09-06 04:07:56 UTC

Updated at

2022-09-06 04:07:57 UTC

NP-MRD ID

NP0225415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol

Description

Caerunine belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. (1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol is found in Delphinium caeruleum. Based on a literature review very few articles have been published on Caerunine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062206072D          

 32 38  0  0  1  0            999 V2000
   -2.6669    0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    0.0522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8325   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -1.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -1.3678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8848   -0.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0970    0.4601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9030    0.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    0.0049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4299    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -0.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5710   -0.9218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3728   -1.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -1.3904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4387   -2.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -2.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.6033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1405   -1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -0.3061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1765   -0.5362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9351   -0.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7068    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    1.5336    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
  4 27  1  0  0  0  0
  8 27  1  0  0  0  0
 21 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  END


  Mrv1652309062206072D          

 32 38  0  0  1  0            999 V2000
   -2.6669    0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    0.0522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8325   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -1.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -1.3678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8848   -0.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0970    0.4601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9030    0.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    0.0049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4299    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -0.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5710   -0.9218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3728   -1.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -1.3904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4387   -2.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -2.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.6033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1405   -1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -0.3061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1765   -0.5362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9351   -0.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7068    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    1.5336    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
  4 27  1  0  0  0  0
  8 27  1  0  0  0  0
 21 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@@]5(C[C@@H]6OC)OCO[C@]5(C[C@H]13)[C@H]4N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H35NO7/c1-27-11-20-6-5-17(29-3)23-15-7-13-14(28-2)8-22(24(15,26)18(13)30-4)21(9-16(20)23,31-12-32-22)19(23)25-10-20/h10,13-19,26H,5-9,11-12H2,1-4H3/t13-,14+,15+,16-,17+,18+,19-,20+,21-,22+,23-,24+/m1/s1

> <INCHI_KEY>
CADWDUBJVBYWFP-XHQSDXEWSA-N

> <FORMULA>
C24H35NO7

> <MOLECULAR_WEIGHT>
449.544

> <EXACT_MASS>
449.241352471

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.648504119471966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S,5R,6S,8R,12R,13S,16S,19S,20R)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docos-14-en-3-ol

> <JCHEM_LOGP>
-0.46173475833333216

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.497086295531478

> <JCHEM_PKA_STRONGEST_BASIC>
5.402460312556018

> <JCHEM_POLAR_SURFACE_AREA>
87.97000000000001

> <JCHEM_REFRACTIVITY>
112.03379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,5R,6S,8R,12R,13S,16S,19S,20R)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docos-14-en-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.978   0.192   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.535  -0.346   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.348   0.635   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.905   0.097   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.554  -1.377   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.699  -2.752   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.068  -2.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.652  -0.743   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.048   0.859   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.552   1.187   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.021   2.654   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.085   2.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.428   1.646   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.168   0.009   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.536   1.077   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.110  -0.178   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.666  -1.721   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.163  -2.083   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.597  -3.561   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.507  -2.798   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.904  -2.595   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.552  -4.062   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.590  -5.242   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.182  -4.611   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.150  -2.993   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.262  -2.238   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.402  -0.571   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.063  -1.001   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.479  -1.607   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.259   0.395   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.053   1.921   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.271   2.863   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13   27                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   14   27                                             
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    4                                                       
CONECT   14    8   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   25   28                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    7   21   26                                             
CONECT   26   25   27                                                       
CONECT   27   26    4    8                                                  
CONECT   28   21   14   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   16   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₅NO₇

Average Mass

449.5440 Da

Monoisotopic Mass

449.24135 Da

IUPAC Name

(1R,2S,3S,4S,5R,6S,8R,12R,13S,16S,19S,20R)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docos-14-en-3-ol

Traditional Name

(1R,2S,3S,4S,5R,6S,8R,12R,13S,16S,19S,20R)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docos-14-en-3-ol

CAS Registry Number

Not Available

SMILES

COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@@]5(C[C@@H]6OC)OCO[C@]5(C[C@H]13)[C@H]4N=C2

InChI Identifier

InChI=1S/C24H35NO7/c1-27-11-20-6-5-17(29-3)23-15-7-13-14(28-2)8-22(24(15,26)18(13)30-4)21(9-16(20)23,31-12-32-22)19(23)25-10-20/h10,13-19,26H,5-9,11-12H2,1-4H3/t13-,14+,15+,16-,17+,18+,19-,20+,21-,22+,23-,24+/m1/s1

InChI Key

CADWDUBJVBYWFP-XHQSDXEWSA-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
Delphinium caeruleum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Tetrahydropyridine
Azepine
Tertiary alcohol
Cyclic alcohol
Meta-dioxolane
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.46	ChemAxon
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.03 m³·mol⁻¹	ChemAxon
Polarizability	47.65 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00027994

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

101986488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol (NP0225415)

MOL for NP0225415 ((1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol)

3D MOL for NP0225415 ((1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol)

3D SDF for NP0225415 ((1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol)

3D-SDF for NP0225415 ((1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol)

PDB for NP0225415 ((1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol)

3D PDB for NP0225415 ((1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol)

SMILES for NP0225415 ((1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol)

INCHI for NP0225415 ((1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol)

Structure for NP0225415 ((1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol)

3D Structure for NP0225415 ((1r,2s,3s,4s,5r,6s,8r,12r,13s,16s,19s,20r)-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]docos-14-en-3-ol)