NP-MRD: Showing NP-Card for elaeodendroside f (NP0208849)

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Record Information

Version

2.0

Created at

2022-09-05 06:01:27 UTC

Updated at

2022-09-05 06:01:27 UTC

NP-MRD ID

NP0208849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

elaeodendroside f

Description

Elaeodendroside F 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. Based on a literature review very few articles have been published on elaeodendroside F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052208012D          

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M  END

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M  END


  Mrv1652309052208012D          

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    3.1188    1.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.9606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6154   -1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -2.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -1.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4067   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.1106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5427   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.8344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7254   -0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.5583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3467    0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  1  0  0  0
 15 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0208849

> <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-DLZLJHGGSA-N

> <FORMULA>
C31H42O10

> <MOLECULAR_WEIGHT>
574.667

> <EXACT_MASS>
574.277797552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.45974230426518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,9S,10S,12R,14R,15S,18R,19R,20S,22S,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

> <JCHEM_LOGP>
1.9672855776666638

> <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>
144.46059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,9S,10S,12R,14R,15S,18R,19R,20S,22S,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                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.567   2.495   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.407   1.482   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.704  -0.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.162  -0.527   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.459  -2.038   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.300  -3.051   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.842  -2.553   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.683  -3.566   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.225  -3.069   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.065  -4.082   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.608  -3.584   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.448  -4.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.009  -4.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.307  -2.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.147  -1.575   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.444  -0.064   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.902   0.433   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.061  -0.580   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.515   0.892   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.590  -0.396   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.340   0.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.869   1.133   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.167   2.644   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.564   3.292   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.822   3.394   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.693   2.347   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.238  -1.793   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.749  -2.091   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.247  -3.548   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.758  -3.846   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.233  -4.708   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.109  -2.841   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.764  -2.091   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.626  -3.625   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.311  -2.073   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.013  -0.562   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.470  -1.060   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.928  -1.558   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.087  -0.544   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.545  -1.042   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.247   0.469   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   33                                             
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   21                                                       
CONECT   27   20   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33                                                       
CONECT   33   32   14   18   34                                             
CONECT   34   33                                                            
CONECT   35   15   11   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37    9   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39    3    7   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₁₀

Average Mass

574.6670 Da

Monoisotopic Mass

574.27780 Da

IUPAC Name

(3R,5S,9S,10S,12R,14R,15S,18R,19R,20S,22S,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

Traditional Name

(3R,5S,9S,10S,12R,14R,15S,18R,19R,20S,22S,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-DLZLJHGGSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
14-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Para-dioxane
2-furanone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Carboxylic acid ester
Hemiacetal
Lactone
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Ether
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

butenolide (CHEBI:65826 )
acetate ester (CHEBI:65826 )
organic heterohexacyclic compound (CHEBI:65826 )
cyclic ether (CHEBI:65826 )
steroid lactone (CHEBI:65826 )

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	1.97	ChemAxon
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	61.46 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

C00039100

Chemspider ID

23284660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44424481

PDB ID

Not Available

ChEBI ID

65826

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for elaeodendroside f (NP0208849)

MOL for NP0208849 (elaeodendroside f)

3D MOL for NP0208849 (elaeodendroside f)

3D SDF for NP0208849 (elaeodendroside f)

3D-SDF for NP0208849 (elaeodendroside f)

PDB for NP0208849 (elaeodendroside f)

3D PDB for NP0208849 (elaeodendroside f)

SMILES for NP0208849 (elaeodendroside f)

INCHI for NP0208849 (elaeodendroside f)

Structure for NP0208849 (elaeodendroside f)

3D Structure for NP0208849 (elaeodendroside f)