NP-MRD: Showing NP-Card for (+)-Cyclovirobuxeine F (NP0069766)

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Record Information

Version

2.0

Created at

2022-04-28 15:06:41 UTC

Updated at

2022-04-28 15:06:41 UTC

NP-MRD ID

NP0069766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Cyclovirobuxeine F

Description

Cyclovirobuxeine F belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (+)-Cyclovirobuxeine F is found in Buxus balearica and Buxus longifolia Boiss. Based on a literature review very few articles have been published on Cyclovirobuxeine F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217062D          

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M  END

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M  END


  Mrv1652304282217062D          

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   -2.8824    0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.8012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9064   -0.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5593   -0.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3225   -0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    1.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    2.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 15  1  0  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  1  0  0  0
 12 27  1  6  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  6  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
 29 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  7 40  1  1  0  0  0
  6 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0069766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1[C@@H](C[C@@]2(C)[C@@H]3C[C@@H]4OC[C@@]5(C)[C@H]4C(CC[C@@H]5NC(=O)C4=CC=CC=C4)=CC3=CC[C@]12C)OC(C)=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N2O4/c1-21(37(6)7)30-28(41-22(2)38)19-35(5)26-18-27-31-25(17-24(26)15-16-34(30,35)4)13-14-29(33(31,3)20-40-27)36-32(39)23-11-9-8-10-12-23/h8-12,15,17,21,26-31H,13-14,16,18-20H2,1-7H3,(H,36,39)/t21-,26+,27-,28+,29-,30-,31-,33+,34+,35-/m0/s1

> <INCHI_KEY>
VPLQJQHDLIDIFV-IVCHFRTESA-N

> <FORMULA>
C35H48N2O4

> <MOLECULAR_WEIGHT>
560.779

> <EXACT_MASS>
560.361408034

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.62543729071939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.0^{3,11}.0^{4,8}.0^{17,20}]icosa-10,12-dien-6-yl acetate

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
4.098837519000001

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.089037717564253

> <JCHEM_PKA_STRONGEST_BASIC>
10.068417099663673

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
163.18340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.0^{3,11}.0^{4,8}.0^{17,20}]icosa-10,12-dien-6-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       0.037  -0.093   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.242  -1.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.743  -0.709   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.611  -1.981   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.147  -1.864   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.814  -0.477   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.946   0.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.410   0.679   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.741   2.066   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.239   2.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.036   1.447   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.250   2.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.627   1.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.718   0.068   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.432  -0.780   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -3.913   2.453   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.289   1.763   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.381   0.225   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.575   2.610   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.952   1.921   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.238   2.768   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.147   4.306   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.770   4.995   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.484   4.148   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.841   3.779   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.697   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.440   3.272   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.887   2.014   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.337   1.496   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.292  -0.044   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.511  -0.985   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.935  -0.400   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.305  -2.511   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.524  -3.453   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.880  -3.096   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.609   2.364   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.493   3.900   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.105   4.567   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.765   4.768   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.215   2.151   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.810  -1.651   0.000  0.00  0.00           C+0
CONECT    1    2   11   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30   41                                             
CONECT    7    6    8   28   40                                             
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10    1   12                                                  
CONECT   12   11   13   25   27                                             
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    1                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   12   26                                                       
CONECT   26   25   10                                                       
CONECT   27   12                                                            
CONECT   28    7   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29    6   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   29   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    7                                                            
CONECT   41    6                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈N₂O₄

Average Mass

560.7790 Da

Monoisotopic Mass

560.36141 Da

IUPAC Name

(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.0^{3,11}.0^{4,8}.0^{17,20}]icosa-10,12-dien-6-yl acetate

Traditional Name

(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.0^{3,11}.0^{4,8}.0^{17,20}]icosa-10,12-dien-6-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1[C@@H](C[C@@]2(C)[C@@H]3C[C@@H]4OC[C@@]5(C)[C@H]4C(CC[C@@H]5NC(=O)C4=CC=CC=C4)=CC3=CC[C@]12C)OC(C)=O)N(C)C

InChI Identifier

InChI=1S/C35H48N2O4/c1-21(37(6)7)30-28(41-22(2)38)19-35(5)26-18-27-31-25(17-24(26)15-16-34(30,35)4)13-14-29(33(31,3)20-40-27)36-32(39)23-11-9-8-10-12-23/h8-12,15,17,21,26-31H,13-14,16,18-20H2,1-7H3,(H,36,39)/t21-,26+,27-,28+,29-,30-,31-,33+,34+,35-/m0/s1

InChI Key

VPLQJQHDLIDIFV-IVCHFRTESA-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 balearica	LOTUS Database	35616633
Buxus longifolia Boiss	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Pinguisane sesquiterpenoid
Benzamide
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Tertiary aliphatic amine
Carboxylic acid ester
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organoheterocyclic compound
Amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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
logP	5.83	ALOGPS
logP	4.1	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	10.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.18 m³·mol⁻¹	ChemAxon
Polarizability	66.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

C00028120

Chemspider ID

8546022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10370577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Cyclovirobuxeine F (NP0069766)

MOL for NP0069766 ((+)-Cyclovirobuxeine F)

3D MOL for NP0069766 ((+)-Cyclovirobuxeine F)

3D SDF for NP0069766 ((+)-Cyclovirobuxeine F)

3D-SDF for NP0069766 ((+)-Cyclovirobuxeine F)

PDB for NP0069766 ((+)-Cyclovirobuxeine F)

3D PDB for NP0069766 ((+)-Cyclovirobuxeine F)

SMILES for NP0069766 ((+)-Cyclovirobuxeine F)

INCHI for NP0069766 ((+)-Cyclovirobuxeine F)

Structure for NP0069766 ((+)-Cyclovirobuxeine F)

3D Structure for NP0069766 ((+)-Cyclovirobuxeine F)