NP-MRD: Showing NP-Card for (-)-Semperviraminol (NP0075775)

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Record Information

Version

2.0

Created at

2022-04-28 21:00:38 UTC

Updated at

2022-04-28 21:00:38 UTC

NP-MRD ID

NP0075775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Semperviraminol

Description

SEMPERVIRAMINOL belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (-)-Semperviraminol is found in Buxus papillosa and Buxus sempervirens. (-)-Semperviraminol was first documented in 1999 (PMID: 10346940). Based on a literature review very few articles have been published on SEMPERVIRAMINOL (PMID: 11684196).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223002D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282223002D          

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   10.2187    2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9290    2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6476    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6559    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9456    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   -0.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275   -0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -0.3932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8559    0.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2064    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    0.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5748   -0.2864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9402   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.0630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7477    0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.5742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2520   -1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494    3.4523    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  1  0  0  0
  3  4  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  5 19  1  6  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
  1 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  1  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 28 31  1  1  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 25 36  1  1  0  0  0
 24 37  1  6  0  0  0
  1 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4C(C[C@H]3CC[C@]12C)=C[C@@H](O)[C@H](NC(=O)C1=CC=CC=C1)C4(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1

> <INCHI_KEY>
DMWFVSJPHMUFEL-NYTMBKBPSA-N

> <FORMULA>
C35H52N2O4

> <MOLECULAR_WEIGHT>
564.811

> <EXACT_MASS>
564.392708162

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.35557707215561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadec-3-en-9-yl acetate

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.049650237666667

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.152452203847691

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.131821479843293

> <JCHEM_PKA_STRONGEST_BASIC>
10.299810337261231

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
163.7056

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadec-3-en-9-yl acetate

> <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      11.217   2.399   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.430   1.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.446  -0.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.787  -0.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.113  -0.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.097   1.477   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.756   2.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.465   3.601   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.019   3.586   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.423   2.261   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.765   1.504   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.780  -0.036   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.090   2.288   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.075   3.828   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.401   4.611   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.742   3.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.758   2.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.432   1.531   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.454  -0.819   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.251  -1.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.747  -0.734   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.064   0.647   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.719   2.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.528   0.746   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.673  -0.535   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.355  -1.915   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.892  -2.015   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.191  -0.118   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.129   1.421   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.573   1.955   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.982  -1.072   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.204  -2.596   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.551  -0.502   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.342  -1.456   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.329   1.022   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.689  -1.719   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.244   2.110   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.544   3.903   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.405   4.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.938   4.471   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.732   6.444   0.000  0.00  0.00           C+0
CONECT    1    2   23   38                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    5                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22    1                                                       
CONECT   24   22   25   30   37                                             
CONECT   25   24   26   28   36                                             
CONECT   26   25   27                                                       
CONECT   27   26   21                                                       
CONECT   28   25   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   24                                                       
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   25                                                            
CONECT   37   24                                                            
CONECT   38    1   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂N₂O₄

Average Mass

564.8110 Da

Monoisotopic Mass

564.39271 Da

IUPAC Name

(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadec-3-en-9-yl acetate

Traditional Name

(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadec-3-en-9-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4C(C[C@H]3CC[C@]12C)=C[C@@H](O)[C@H](NC(=O)C1=CC=CC=C1)C4(C)C)N(C)C

InChI Identifier

InChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1

InChI Key

DMWFVSJPHMUFEL-NYTMBKBPSA-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
Buxus papillosa	Plant	KNApSAcK
Buxus sempervirens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abeoabietane diterpenoid
Diterpenoid
Benzamide
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Carboxylic acid ester
Secondary alcohol
Secondary carboxylic acid amide
Tertiary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.6	ALOGPS
logP	5.05	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.71 m³·mol⁻¹	ChemAxon
Polarizability	67.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00037812

Chemspider ID

9015990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10840694

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Atta-ur-Rahman, Parveen S, Khalid A, Farooq A, Choudhary MI: Acetyl and butyrylcholinesterase-inhibiting triterpenoid alkaloids from Buxus papillosa. Phytochemistry. 2001 Nov;58(6):963-8. doi: 10.1016/s0031-9422(01)00332-6. [PubMed:11684196 ]
Atta-ur-Rahman Au, Ata A, Naz S, Choudhary MI, Sener B, Turkoz S: New steroidal alkaloids from the roots of buxus sempervirens. J Nat Prod. 1999 May;62(5):665-9. doi: 10.1021/np980285h. [PubMed:10346940 ]

Showing NP-Card for (-)-Semperviraminol (NP0075775)

MOL for NP0075775 ((-)-Semperviraminol)

3D MOL for NP0075775 ((-)-Semperviraminol)

3D SDF for NP0075775 ((-)-Semperviraminol)

3D-SDF for NP0075775 ((-)-Semperviraminol)

PDB for NP0075775 ((-)-Semperviraminol)

3D PDB for NP0075775 ((-)-Semperviraminol)

SMILES for NP0075775 ((-)-Semperviraminol)

INCHI for NP0075775 ((-)-Semperviraminol)

Structure for NP0075775 ((-)-Semperviraminol)

3D Structure for NP0075775 ((-)-Semperviraminol)