NP-MRD: Showing NP-Card for (8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol (NP0271880)

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Record Information

Version

2.0

Created at

2022-09-08 18:18:32 UTC

Updated at

2022-09-08 18:18:32 UTC

NP-MRD ID

NP0271880

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220182D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309082220182D          

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    3.8519   -1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -3.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -3.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -2.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -1.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648   -1.5158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7257   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133   -2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2114   -2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170   -1.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8151   -0.7150    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
  3  4  2  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 41  1  6  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3[C@H](CC4=CC=C(O)C(=C4)C4=CC(C[C@@H]5NCCC6=C5C=C5OC3=C1OC5=C6)=CC=C4OC)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-4-6-28(38)24(12-20)25-13-19(5-7-29(25)39-2)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3/t26-,27-/m0/s1

> <INCHI_KEY>
JIBZGMQXMSPJJE-SVBPBHIXSA-N

> <FORMULA>
C35H34N2O5

> <MOLECULAR_WEIGHT>
562.666

> <EXACT_MASS>
562.246772203

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.92240828678198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,21S)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1^{4,30}.1^{10,14}.1^{15,19}.0^{3,8}.0^{25,33}.0^{28,32}]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol

> <JCHEM_LOGP>
5.456454126222396

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.772451435475755

> <JCHEM_PKA_STRONGEST_BASIC>
8.832128350198603

> <JCHEM_POLAR_SURFACE_AREA>
72.42

> <JCHEM_REFRACTIVITY>
162.95259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8S,21S)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1^{4,30}.1^{10,14}.1^{15,19}.0^{3,8}.0^{25,33}.0^{28,32}]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       7.222   5.431   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.009   4.108   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.256   2.764   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.716   2.744   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.964   1.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.751   0.077   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.291   0.097   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.044   1.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.885   1.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.415   1.359   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.022  -0.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.101  -1.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.571  -1.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.964   0.307   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.620  -0.446   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.819  -1.719   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.739  -3.257   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.369  -4.752   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.479  -5.819   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.109  -7.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.629  -7.741   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.259  -9.236   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.369 -10.304   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.519  -6.674   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.889  -5.179   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.780  -4.111   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.300  -4.538   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.190  -3.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.711  -3.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.341  -5.392   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.451  -6.460   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.930  -6.033   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.040  -7.101   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.861  -5.819   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.752  -4.752   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       3.121  -3.257   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       4.601  -2.830   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.088  -1.313   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.958  -5.392   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.328  -3.897   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      14.218  -2.830   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      14.588  -1.335   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   33                                                  
CONECT   25   24   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   24                                                       
CONECT   34   30   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   29   38                                                  
CONECT   38   37    6                                                       
CONECT   39   19   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   17   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₄N₂O₅

Average Mass

562.6660 Da

Monoisotopic Mass

562.24677 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3[C@H](CC4=CC=C(O)C(=C4)C4=CC(C[C@@H]5NCCC6=C5C=C5OC3=C1OC5=C6)=CC=C4OC)N(C)CC2

InChI Identifier

InChI=1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-4-6-28(38)24(12-20)25-13-19(5-7-29(25)39-2)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3/t26-,27-/m0/s1

InChI Key

JIBZGMQXMSPJJE-SVBPBHIXSA-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
Tiliacora acuminata	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol (NP0271880)

MOL for NP0271880 ((8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol)

3D MOL for NP0271880 ((8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol)

3D SDF for NP0271880 ((8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol)

3D-SDF for NP0271880 ((8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol)

PDB for NP0271880 ((8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol)

3D PDB for NP0271880 ((8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol)

SMILES for NP0271880 ((8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol)

INCHI for NP0271880 ((8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol)

Structure for NP0271880 ((8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol)

3D Structure for NP0271880 ((8s,21s)-13,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]hexatriaconta-1,3,10,12,14(36),15(35),16,18,25(33),26,28(32),30(34)-dodecaen-16-ol)