NP-MRD: Showing NP-Card for 3,14Z-Implexin (NP0063436)

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Record Information

Version

2.0

Created at

2022-04-28 07:51:12 UTC

Updated at

2022-04-28 07:51:12 UTC

NP-MRD ID

NP0063436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,14Z-Implexin

Description

(1R,3Z,3aS,4R,5S,6R,7aS)-3-ethylidene-1,6-bis({[(2R)-2-methylbutanoyl]oxy})-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydro-1H-inden-5-yl (2Z)-3-methylpent-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3,14Z-Implexin is found in Senecio implexus. Based on a literature review very few articles have been published on (1R,3Z,3aS,4R,5S,6R,7aS)-3-ethylidene-1,6-bis({[(2R)-2-methylbutanoyl]oxy})-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydro-1H-inden-5-yl (2Z)-3-methylpent-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209512D          

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  1  2  1  0  0  0  0
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 38 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282209512D          

 39 41  0  0  1  0            999 V2000
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   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    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  6  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  1  0  0  0
  3 21  1  6  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  1  0  0  0
  2 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0063436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@H]([C@H](OC(=O)\C=C(\C)CC)[C@H](OC(=O)[C@H](C)CC)C2=C)[C@@]2(C)CO2)\C(=C\C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O8/c1-10-16(5)14-21(32)37-28-24(31(9)15-36-31)23-20(13-4)25(33)27(39-30(35)18(7)12-3)22(23)19(8)26(28)38-29(34)17(6)11-2/h13-14,17-18,22-24,26-28H,8,10-12,15H2,1-7,9H3/b16-14-,20-13-/t17-,18-,22-,23+,24-,26-,27-,28+,31-/m1/s1

> <INCHI_KEY>
YBXRHCLFEHVDJU-LCQPMAQXSA-N

> <FORMULA>
C31H44O8

> <MOLECULAR_WEIGHT>
544.685

> <EXACT_MASS>
544.303618377

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.87807902999666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3Z,3aS,4R,5S,6R,7aS)-3-ethylidene-1,6-bis({[(2R)-2-methylbutanoyl]oxy})-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydro-1H-inden-5-yl (2Z)-3-methylpent-2-enoate

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
6.267109603

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.572535517649772

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185143376650997

> <JCHEM_POLAR_SURFACE_AREA>
108.50000000000003

> <JCHEM_REFRACTIVITY>
146.46869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3Z,3aS,4R,5S,6R,7aS)-3-ethylidene-1,6-bis({[(2R)-2-methylbutanoyl]oxy})-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-hexahydroinden-5-yl (2Z)-3-methylpent-2-enoate

> <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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.654   0.736   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.185   0.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.955   2.231   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.812  -0.510   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.318  -0.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.349   0.315   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.623   1.881   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.099   3.345   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.606   3.666   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.069   4.490   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.545   5.954   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.486   7.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.438   4.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.518  -4.117   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.991  -2.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.474  -5.297   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2    6   33                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21    3   22   23   24                                             
CONECT   22   21   23                                                       
CONECT   23   22   21                                                       
CONECT   24   21                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33    1   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Value	Source
(1R,3Z,3AS,4R,5S,6R,7as)-3-ethylidene-1,6-bis({[(2R)-2-methylbutanoyl]oxy})-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydro-1H-inden-5-yl (2Z)-3-methylpent-2-enoic acid	Generator

Chemical Formula

C₃₁H₄₄O₈

Average Mass

544.6850 Da

Monoisotopic Mass

544.30362 Da

IUPAC Name

(1R,3Z,3aS,4R,5S,6R,7aS)-3-ethylidene-1,6-bis({[(2R)-2-methylbutanoyl]oxy})-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydro-1H-inden-5-yl (2Z)-3-methylpent-2-enoate

Traditional Name

(1R,3Z,3aS,4R,5S,6R,7aS)-3-ethylidene-1,6-bis({[(2R)-2-methylbutanoyl]oxy})-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-hexahydroinden-5-yl (2Z)-3-methylpent-2-enoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@H]([C@H](OC(=O)\C=C(\C)CC)[C@H](OC(=O)[C@H](C)CC)C2=C)[C@@]2(C)CO2)\C(=C\C)C1=O

InChI Identifier

InChI=1S/C31H44O8/c1-10-16(5)14-21(32)37-28-24(31(9)15-36-31)23-20(13-4)25(33)27(39-30(35)18(7)12-3)22(23)19(8)26(28)38-29(34)17(6)11-2/h13-14,17-18,22-24,26-28H,8,10-12,15H2,1-7,9H3/b16-14-,20-13-/t17-,18-,22-,23+,24-,26-,27-,28+,31-/m1/s1

InChI Key

YBXRHCLFEHVDJU-LCQPMAQXSA-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
Senecio implexus	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

Oplopane sesquiterpenoid
Sesquiterpenoid
Tricarboxylic acid or derivatives
Alpha-acyloxy ketone
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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
logP	3.84	ALOGPS
logP	6.27	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	17.57	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	108.5 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	146.47 m³·mol⁻¹	ChemAxon
Polarizability	59.88 Å³	ChemAxon
Number of Rings	3	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

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

163184472

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,14Z-Implexin (NP0063436)

MOL for NP0063436 (3,14Z-Implexin)

3D MOL for NP0063436 (3,14Z-Implexin)

3D SDF for NP0063436 (3,14Z-Implexin)

3D-SDF for NP0063436 (3,14Z-Implexin)

PDB for NP0063436 (3,14Z-Implexin)

3D PDB for NP0063436 (3,14Z-Implexin)

SMILES for NP0063436 (3,14Z-Implexin)

INCHI for NP0063436 (3,14Z-Implexin)

Structure for NP0063436 (3,14Z-Implexin)

3D Structure for NP0063436 (3,14Z-Implexin)