NP-MRD: Showing NP-Card for (+)-2'-Norcocsoline (NP0067816)

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Record Information

Version

2.0

Created at

2022-04-28 12:39:35 UTC

Updated at

2022-04-28 12:39:35 UTC

NP-MRD ID

NP0067816

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-2'-Norcocsoline

Description

(+)-2'-Norcocsoline is found in Anisocycla cymosa Troupin. Based on a literature review very few articles have been published on (8S,21S)-27-methoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2¹⁶,¹⁹.1⁴,³⁰.1¹⁰,¹⁴.0³,⁸.0²⁵,³³.0²⁸,³²]Heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214392D          

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M  END

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  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  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  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3[C@H](CC4=CC=C(OC5=CC(C[C@@H]6NCCC7=C6C=C6OC3=C1OC6=C7)=CC=C5O)C=C4)NCC2

> <INCHI_IDENTIFIER>
InChI=1S/C33H30N2O5/c1-37-30-16-21-9-11-35-25-12-18-2-5-22(6-3-18)38-27-14-19(4-7-26(27)36)13-24-23-17-29-28(15-20(23)8-10-34-24)39-32(30)33(40-29)31(21)25/h2-7,14-17,24-25,34-36H,8-13H2,1H3/t24-,25-/m0/s1

> <INCHI_KEY>
OAWGKKIFJCSKPT-DQEYMECFSA-N

> <FORMULA>
C33H30N2O5

> <MOLECULAR_WEIGHT>
534.612

> <EXACT_MASS>
534.215472074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
58.12574148899395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,21S)-27-methoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1,3,10,12,14(37),16,18,25(33),26,28(32),30(34),35-dodecaen-13-ol

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.606118800303302

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.687320759583903

> <JCHEM_PKA_STRONGEST_BASIC>
9.244076598141875

> <JCHEM_POLAR_SURFACE_AREA>
81.21000000000001

> <JCHEM_REFRACTIVITY>
152.29929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,21S)-27-methoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1,3,10,12,14(37),16,18,25(33),26,28(32),30(34),35-dodecaen-13-ol

> <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      17.864   5.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.365   3.903   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.928   3.723   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.908   4.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.346   6.372   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.806   6.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.177   8.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.238   9.420   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      18.189  10.668   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.626  12.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.092  12.328   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.085  11.123   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.653   9.660   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.616   8.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.072   8.707   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.503  10.165   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.532  11.357   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.945  10.360   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.960   9.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.534   7.640   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.093   7.486   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.568   6.328   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.020   6.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.437   8.098   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.399   9.315   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.820  10.742   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.295  10.954   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.926   5.529   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.347   4.034   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.864   3.671   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.992   4.769   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.347   3.854   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.597   2.829   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.165   1.346   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.690   1.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.745   2.174   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.206   3.625   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.694   3.939   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.249   2.731   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      20.508   2.297   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   39                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   15                                                       
CONECT   22   20   23   31                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36    2                                                       
CONECT   40    3                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₀N₂O₅

Average Mass

534.6120 Da

Monoisotopic Mass

534.21547 Da

IUPAC Name

(8S,21S)-27-methoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1,3,10,12,14(37),16,18,25(33),26,28(32),30(34),35-dodecaen-13-ol

Traditional Name

(8S,21S)-27-methoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1,3,10,12,14(37),16,18,25(33),26,28(32),30(34),35-dodecaen-13-ol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3[C@H](CC4=CC=C(OC5=CC(C[C@@H]6NCCC7=C6C=C6OC3=C1OC6=C7)=CC=C5O)C=C4)NCC2

InChI Identifier

InChI=1S/C33H30N2O5/c1-37-30-16-21-9-11-35-25-12-18-2-5-22(6-3-18)38-27-14-19(4-7-26(27)36)13-24-23-17-29-28(15-20(23)8-10-34-24)39-32(30)33(40-29)31(21)25/h2-7,14-17,24-25,34-36H,8-13H2,1H3/t24-,25-/m0/s1

InChI Key

OAWGKKIFJCSKPT-DQEYMECFSA-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
Anisocycla cymosa Troupin	Plant	KNApSAcK

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
logP	3.55	ALOGPS
logP	4.61	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	9.24	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	152.3 m³·mol⁻¹	ChemAxon
Polarizability	58.13 Å³	ChemAxon
Number of Rings	8	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

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

163105330

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-2'-Norcocsoline (NP0067816)

MOL for NP0067816 ((+)-2'-Norcocsoline)

3D MOL for NP0067816 ((+)-2'-Norcocsoline)

3D SDF for NP0067816 ((+)-2'-Norcocsoline)

3D-SDF for NP0067816 ((+)-2'-Norcocsoline)

PDB for NP0067816 ((+)-2'-Norcocsoline)

3D PDB for NP0067816 ((+)-2'-Norcocsoline)

SMILES for NP0067816 ((+)-2'-Norcocsoline)

INCHI for NP0067816 ((+)-2'-Norcocsoline)

Structure for NP0067816 ((+)-2'-Norcocsoline)

3D Structure for NP0067816 ((+)-2'-Norcocsoline)