NP-MRD: Showing NP-Card for o-acetyljervine (NP0237354)

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Record Information

Version

2.0

Created at

2022-09-06 20:28:22 UTC

Updated at

2022-09-06 20:28:22 UTC

NP-MRD ID

NP0237354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

o-acetyljervine

Description

O-Acetyljervine belongs to the class of organic compounds known as jerveratrum-type alkaloids. These are steroidal alkaloids with a structure that is based on the jervane ring system. Jerveratrum alkaloids have alkamines with 1-3 oxygen atoms, and occur as such or as monoglycosides. o-acetyljervine is found in Veratrum album. Based on a literature review very few articles have been published on O-Acetyljervine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222282D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062222282D          

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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 31  1  6  0  0  0
 13 33  1  0  0  0  0
  8 33  1  0  0  0  0
 10 34  1  0  0  0  0
  5 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3C(=O)C2=C1C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO4/c1-15-12-23-26(30-14-15)17(3)29(34-23)11-9-21-22-7-6-19-13-20(33-18(4)31)8-10-28(19,5)25(22)27(32)24(21)16(29)2/h6,15,17,20-23,25-26,30H,7-14H2,1-5H3/t15-,17+,20-,21-,22-,23+,25+,26-,28-,29-/m0/s1

> <INCHI_KEY>
UQVIFHXKIPQADQ-CXKDDGKJSA-N

> <FORMULA>
C29H41NO4

> <MOLECULAR_WEIGHT>
467.65

> <EXACT_MASS>
467.303558804

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.46403599103611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridine]-3-yl acetate

> <JCHEM_LOGP>
3.826275841333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.934018076393222

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
132.03969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxo-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridine]-3-yl acetate

> <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       7.008 -10.531   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.047  -9.327   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.524  -9.557   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.609  -7.893   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.132  -7.663   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.092  -8.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.615  -8.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.177  -7.203   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.138  -8.407   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.217  -5.999   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.779  -4.566   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.301  -4.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.262  -5.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.799  -5.631   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.896  -4.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.381  -4.959   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.769  -6.449   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.972  -5.489   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.258  -6.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.748  -5.948   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.829  -7.045   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.320  -6.657   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.420  -8.530   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      20.930  -8.918   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      19.849  -7.821   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.310  -7.891   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.462  -9.176   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.672  -7.530   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.580  -9.068   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.187  -7.121   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.890  -7.951   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.798  -9.488   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.700  -6.973   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.694  -6.229   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   33                                             
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25   17   27                                                  
CONECT   27   26                                                            
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   14   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   13    8                                                  
CONECT   34   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₁NO₄

Average Mass

467.6500 Da

Monoisotopic Mass

467.30356 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3C(=O)C2=C1C)OC(C)=O

InChI Identifier

InChI=1S/C29H41NO4/c1-15-12-23-26(30-14-15)17(3)29(34-23)11-9-21-22-7-6-19-13-20(33-18(4)31)8-10-28(19,5)25(22)27(32)24(21)16(29)2/h6,15,17,20-23,25-26,30H,7-14H2,1-5H3/t15-,17+,20-,21-,22-,23+,25+,26-,28-,29-/m0/s1

InChI Key

UQVIFHXKIPQADQ-CXKDDGKJSA-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
Veratrum album	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jerveratrum-type alkaloids. These are steroidal alkaloids with a structure that is based on the jervane ring system. Jerveratrum alkaloids have alkamines with 1-3 oxygen atoms, and occur as such or as monoglycosides.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Jerveratrum-type alkaloids

Alternative Parents

Substituents

Jerveratrum-type alkaloid
Azasteroid
Alkaloid or derivatives
Piperidine
Tetrahydrofuran
Amino acid or derivatives
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Oxacycle
Secondary amine
Azacycle
Carboxylic acid derivative
Dialkyl ether
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Ether
Organic oxide
Organic oxygen compound
Organonitrogen compound
Amine
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
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

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

2297556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3032629

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for o-acetyljervine (NP0237354)

MOL for NP0237354 (o-acetyljervine)

3D MOL for NP0237354 (o-acetyljervine)

3D SDF for NP0237354 (o-acetyljervine)

3D-SDF for NP0237354 (o-acetyljervine)

PDB for NP0237354 (o-acetyljervine)

3D PDB for NP0237354 (o-acetyljervine)

SMILES for NP0237354 (o-acetyljervine)

INCHI for NP0237354 (o-acetyljervine)

Structure for NP0237354 (o-acetyljervine)

3D Structure for NP0237354 (o-acetyljervine)