NP-MRD: Showing NP-Card for Elaeodendroside G (NP0076495)

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Record Information

Version

2.0

Created at

2022-04-28 21:40:23 UTC

Updated at

2022-04-28 21:40:23 UTC

NP-MRD ID

NP0076495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Elaeodendroside G

Description

(3S,5S,9R,10R,12S,14S,15S,18R,19R,20R,22R,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacos-1-en-20-yl acetate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Elaeodendroside G is found in Elaeodendron sp. Based on a literature review very few articles have been published on (3S,5S,9R,10R,12S,14S,15S,18R,19R,20R,22R,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacos-1-en-20-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223402D          

 41 47  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652304282223402D          

 41 47  0  0  1  0            999 V2000
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    1.6503    0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    1.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5507    2.0374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1720    2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    2.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6152    1.3873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0104    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    1.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972    4.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    4.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    0.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    2.5991    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
  4 12  1  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  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  6  0  0  0
 32 33  2  0  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  0  0  0  0
 32 37  1  0  0  0  0
 22 38  1  6  0  0  0
 21 39  1  1  0  0  0
 15 40  1  1  0  0  0
  5 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0076495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CCO[C@H]2O[C@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@H]([C@@H](C[C@@]56O)OC(C)=O)C5=CC(=O)OC5)[C@]4(C)C[C@@H]3O[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21-,22-,23+,24+,26-,27-,28+,29+,30+,31+/m0/s1

> <INCHI_KEY>
NRVDOTUZYZELQD-DDUDPUESSA-N

> <FORMULA>
C31H42O10

> <MOLECULAR_WEIGHT>
574.667

> <EXACT_MASS>
574.277797552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.03373539851805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5S,9R,10R,12S,14S,15S,18R,19R,20R,22R,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-20-yl acetate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
1.9672855776666638

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.45228219320523

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.818464592825752

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2043594759316463

> <JCHEM_POLAR_SURFACE_AREA>
129.98000000000002

> <JCHEM_REFRACTIVITY>
144.46060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5S,9R,10R,12S,14S,15S,18R,19R,20R,22R,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-20-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      13.251   3.856   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.549   2.345   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.389   1.332   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.932   1.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.634   3.341   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.794   4.354   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.496   5.865   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.656   6.878   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.177   3.838   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.017   2.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.315   1.314   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.772   0.816   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.155   0.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.698   0.799   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.400   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.560   3.323   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.943   2.808   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.783   1.794   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.080   0.283   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.538  -0.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.326   2.292   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.028   3.803   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.188   4.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.645   4.319   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.501   3.987   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.148   2.590   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.020   1.542   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.659   2.292   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.157   0.835   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.144  -0.325   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.668   0.537   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.251   5.332   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.780   5.516   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.077   7.027   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.475   7.674   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.732   7.777   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.604   6.729   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.574   5.275   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.464   0.758   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.102   3.821   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.337   4.852   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9   41                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    4                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17   40                                             
CONECT   16   15   10                                                       
CONECT   17   15   18   24                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   14                                                       
CONECT   21   18   22   27   39                                             
CONECT   22   21   23   25   38                                             
CONECT   23   22   24                                                       
CONECT   24   23   17                                                       
CONECT   25   22   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   21                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   25   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   32                                                       
CONECT   38   22                                                            
CONECT   39   21                                                            
CONECT   40   15                                                            
CONECT   41    5                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Value	Source
(3S,5S,9R,10R,12S,14S,15S,18R,19R,20R,22R,23R)-10,22-Dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0,.0,.0,.0,]pentacos-1-en-20-yl acetic acid	Generator

Chemical Formula

C₃₁H₄₂O₁₀

Average Mass

574.6670 Da

Monoisotopic Mass

574.27780 Da

IUPAC Name

Traditional Name

(3S,5S,9R,10R,12S,14S,15S,18R,19R,20R,22R,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-20-yl acetate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CCO[C@H]2O[C@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@H]([C@@H](C[C@@]56O)OC(C)=O)C5=CC(=O)OC5)[C@]4(C)C[C@@H]3O[C@]12O

InChI Identifier

InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21-,22-,23+,24+,26-,27-,28+,29+,30+,31+/m0/s1

InChI Key

NRVDOTUZYZELQD-DDUDPUESSA-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
Elaeodendron sp.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Hydroxysteroid
14-hydroxysteroid
Delta-4-steroid
Oxane
Dicarboxylic acid or derivatives
2-furanone
Para-dioxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	2.79	ALOGPS
logP	1.97	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.82	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	144.46 m³·mol⁻¹	ChemAxon
Polarizability	62.03 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163062527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Elaeodendroside G (NP0076495)

MOL for NP0076495 (Elaeodendroside G)

3D MOL for NP0076495 (Elaeodendroside G)

3D SDF for NP0076495 (Elaeodendroside G)

3D-SDF for NP0076495 (Elaeodendroside G)

PDB for NP0076495 (Elaeodendroside G)

3D PDB for NP0076495 (Elaeodendroside G)

SMILES for NP0076495 (Elaeodendroside G)

INCHI for NP0076495 (Elaeodendroside G)

Structure for NP0076495 (Elaeodendroside G)

3D Structure for NP0076495 (Elaeodendroside G)