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Showing NP-Card for 3-Ethoxyniveusin B (NP0336525)

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Record Information
Version2.0
Created at2024-09-11 06:41:35 UTC
Updated at2024-09-11 06:41:36 UTC
NP-MRD IDNP0336525
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Ethoxyniveusin B
Description3-Ethoxyniveusin B belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on 3-Ethoxyniveusin B.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336525 (3-Ethoxyniveusin B)


  Mrv2104 05262309132D          

 30 32  0  0  0  0            999 V2000
    0.6725    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    0.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    0.6286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3288    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -0.6089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6143   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    0.2161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4709    0.2161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7893   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -0.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4709   -0.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2160   -1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -2.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247   -2.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    1.4536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 13  1  0  0  0  0
 19 14  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
 11 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  1  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 13 21  1  6  0  0  0
 14  7  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  0  0  0  0
 16 24  2  0  0  0  0
 20 25  2  0  0  0  0
 10 26  1  1  0  0  0
 13 26  1  1  0  0  0
 18 17  1  6  0  0  0
 23 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  6  0  0  0
M  END
Download

3D MOL for NP0336525 (3-Ethoxyniveusin B)

Download
3D SDF for NP0336525 (3-Ethoxyniveusin B)

  Mrv2104 05262309132D          

 30 32  0  0  0  0            999 V2000
    0.6725    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    0.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    0.6286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3288    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -0.6089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6143   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    0.2161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4709    0.2161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7893   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -0.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4709   -0.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2160   -1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -2.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247   -2.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    1.4536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 13  1  0  0  0  0
 19 14  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
 11 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  1  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 13 21  1  6  0  0  0
 14  7  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  0  0  0  0
 16 24  2  0  0  0  0
 20 25  2  0  0  0  0
 10 26  1  1  0  0  0
 13 26  1  1  0  0  0
 18 17  1  6  0  0  0
 23 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0336525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1C[C@@]2(O)O[C@]1(C)C[C@@H](OC(=O)C(\C)=C/C)[C@@H]1[C@@H](OC(=O)C1=C)\C=C2\COCC

> <INCHI_IDENTIFIER>
InChI=1/C22H30O7/c1-6-13(3)19(23)28-17-11-21(5)8-9-22(25,29-21)15(12-26-7-2)10-16-18(17)14(4)20(24)27-16/h6,10,16-18,25H,4,7-9,11-12H2,1-3,5H3/b13-6-,15-10-/t16-,17+,18-,21-,22-/s2

> <INCHI_KEY>
GMQOWRODWOCBTO-QHAJLRRANA-N

> <FORMULA>
C22H30O7

> <MOLECULAR_WEIGHT>
406.475

> <EXACT_MASS>
406.199153306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.628437684371235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2Z,4S,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.8552369009999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.58292001911161

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.413772643693482

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9572866723959437

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
107.07

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2Z,4S,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336525 (3-Ethoxyniveusin B)
Download
PDB for NP0336525 (3-Ethoxyniveusin B)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.255   1.173   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.078   0.403   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.078  -1.137   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.589  -1.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.589   0.403   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.255   2.713   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.412   1.173   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.747   1.173   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.080   0.403   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.080  -1.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.747  -1.907   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.079   1.173   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.413   0.403   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.746   0.403   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.207  -1.907   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.516  -3.507   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.761  -2.601   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.313  -1.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.746  -1.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.270  -2.601   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.413   1.943   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.414  -1.907   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.145  -3.394   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.516  -5.047   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.805  -3.077   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.747  -0.367   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -11.300  -3.793   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.967  -3.023   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.633  -3.793   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -6.747   2.713   0.000  0.00  0.00           H+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    1    4                                                       
CONECT    6    1                                                            
CONECT    7    2   14                                                       
CONECT    8    9   13   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22   26                                             
CONECT   11   10   15   23                                                  
CONECT   12   14   13                                                       
CONECT   13    8   12   21   26                                             
CONECT   14   19   12    7                                                  
CONECT   15   11   18                                                       
CONECT   16   17   20   24                                                  
CONECT   17   16   18                                                       
CONECT   18   15   19   17                                                  
CONECT   19   14   20   18                                                  
CONECT   20   19   16   25                                                  
CONECT   21   13                                                            
CONECT   22   10                                                            
CONECT   23   11   29                                                       
CONECT   24   16                                                            
CONECT   25   20                                                            
CONECT   26   10   13                                                       
CONECT   27   28                                                            
CONECT   28   27   29                                                       
CONECT   29   23   28                                                       
CONECT   30    8                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

Download
3D PDB for NP0336525 (3-Ethoxyniveusin B)
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SMILES for NP0336525 (3-Ethoxyniveusin B)
[H]C1C[C@@]2(O)O[C@]1(C)C[C@@H](OC(=O)C(\C)=C/C)[C@@H]1[C@@H](OC(=O)C1=C)\C=C2\COCC
Download
INCHI for NP0336525 (3-Ethoxyniveusin B)
InChI=1/C22H30O7/c1-6-13(3)19(23)28-17-11-21(5)8-9-22(25,29-21)15(12-26-7-2)10-16-18(17)14(4)20(24)27-16/h6,10,16-18,25H,4,7-9,11-12H2,1-3,5H3/b13-6-,15-10-/t16-,17+,18-,21-,22-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H30O7
Average Mass406.4750 Da
Monoisotopic Mass406.19915 Da
IUPAC Name(1R,2Z,4S,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate
Traditional Name(1R,2Z,4S,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
[H]C1C[C@@]2(O)O[C@]1(C)C[C@@H](OC(=O)C(\C)=C/C)[C@@H]1[C@@H](OC(=O)C1=C)\C=C2\COCC
InChI Identifier
InChI=1/C22H30O7/c1-6-13(3)19(23)28-17-11-21(5)8-9-22(25,29-21)15(12-26-7-2)10-16-18(17)14(4)20(24)27-16/h6,10,16-18,25H,4,7-9,11-12H2,1-3,5H3/b13-6-,15-10-/t16-,17+,18-,21-,22-/s2
InChI KeyGMQOWRODWOCBTO-QHAJLRRANA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene lactones  
Direct ParentTerpene lactones  
Alternative Parents
Substituents
  • Terpene lactone
    • 

  • Sesquiterpenoid
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Gamma butyrolactone
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tetrahydrofuran
    • 

  • Lactone
    • 

  • Hemiacetal
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.86ChemAxon
pKa (Strongest Acidic)11.41ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area91.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity107.07 m³·mol⁻¹ChemAxon
Polarizability42.63 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available