NP-MRD: Showing NP-Card for Carmichaenine C (NP0138908)

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Record Information

Version

2.0

Created at

2022-06-29 19:22:42 UTC

Updated at

2022-06-29 19:22:42 UTC

NP-MRD ID

NP0138908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carmichaenine C

Description

Carmichaenine C belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Based on a literature review very few articles have been published on Carmichaenine C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221222D          

 38 44  0  0  1  0            999 V2000
   -1.4010    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6538   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -1.6016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0580   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -2.0163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0612   -1.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3169   -0.3204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 19  1  0  0  0  0
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  8 35  1  1  0  0  0
  5 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306292221222D          

 38 44  0  0  1  0            999 V2000
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    2.2339    0.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -0.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -2.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -3.2286    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13  3  1  6  0  0  0
 12 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  1  0  0  0
 19 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 19  1  1  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  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
 25 30  1  0  0  0  0
 16 31  1  6  0  0  0
 31 32  1  0  0  0  0
 14 33  1  6  0  0  0
 11 34  1  1  0  0  0
  8 35  1  1  0  0  0
  5 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C7=CC=CC=C7)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@H](O)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO7/c1-4-31-14-28(15-36-2)11-10-20(32)30-18-12-17-19(37-3)13-29(35,22(26(30)31)23(33)25(28)30)21(18)24(17)38-27(34)16-8-6-5-7-9-16/h5-9,17-26,32-33,35H,4,10-15H2,1-3H3/t17-,18-,19+,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+/m1/s1

> <INCHI_KEY>
DQTNVONSIQDYGN-SVBWISABSA-N

> <FORMULA>
C30H41NO7

> <MOLECULAR_WEIGHT>
527.658

> <EXACT_MASS>
527.288302664

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.744369727133915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.5343887913333327

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.454755711090833

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.838111308202976

> <JCHEM_PKA_STRONGEST_BASIC>
9.48101099430481

> <JCHEM_POLAR_SURFACE_AREA>
108.69000000000001

> <JCHEM_REFRACTIVITY>
139.3399

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.615   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.078   1.214   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.386  -0.162   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.220  -1.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.543  -2.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.108  -4.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.394  -4.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.375  -3.764   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.981  -2.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.762  -2.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.591  -0.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.473   0.039   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.398  -0.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.167  -0.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.687  -0.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.842  -1.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.329  -2.683   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.801  -4.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.442  -2.953   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.324  -1.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.528  -3.329   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.393  -4.863   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.654  -5.747   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.050  -5.097   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.519  -7.281   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.781  -8.165   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.646  -9.699   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.250 -10.350   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.989  -9.466   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.123  -7.932   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.335  -0.724   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.752   0.758   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.170   1.146   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.946  -0.685   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.877  -4.105   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.987  -3.527   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.243  -5.046   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.056  -6.027   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   36                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10   13   19                                             
CONECT   10    9    5   11                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9    3                                                  
CONECT   14   12   15   20   33                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18    9   20                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   16   32                                                       
CONECT   32   31                                                            
CONECT   33   14                                                            
CONECT   34   11                                                            
CONECT   35    8                                                            
CONECT   36    5   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₁NO₇

Average Mass

527.6580 Da

Monoisotopic Mass

527.28830 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

2065228-61-5

SMILES

CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C7=CC=CC=C7)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@H](O)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C30H41NO7/c1-4-31-14-28(15-36-2)11-10-20(32)30-18-12-17-19(37-3)13-29(35,22(26(30)31)23(33)25(28)30)21(18)24(17)38-27(34)16-8-6-5-7-9-16/h5-9,17-26,32-33,35H,4,10-15H2,1-3H3/t17-,18-,19+,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+/m1/s1

InChI Key

DQTNVONSIQDYGN-SVBWISABSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
Piperidine
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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

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

122209054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Carmichaenine C (NP0138908)

MOL for NP0138908 (Carmichaenine C)

3D MOL for NP0138908 (Carmichaenine C)

3D SDF for NP0138908 (Carmichaenine C)

3D-SDF for NP0138908 (Carmichaenine C)

PDB for NP0138908 (Carmichaenine C)

3D PDB for NP0138908 (Carmichaenine C)

SMILES for NP0138908 (Carmichaenine C)

INCHI for NP0138908 (Carmichaenine C)

Structure for NP0138908 (Carmichaenine C)

3D Structure for NP0138908 (Carmichaenine C)