NP-MRD: Showing NP-Card for 3-Epiglochidiol diacetate (NP0139981)

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Record Information

Version

2.0

Created at

2022-06-29 20:19:32 UTC

Updated at

2022-06-29 20:19:32 UTC

NP-MRD ID

NP0139981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Epiglochidiol diacetate

Description

3-Epiglochidiol diacetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 3-Epiglochidiol diacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222192D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292222192D          

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    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -2.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 14 17  1  1  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 12 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
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 21 36  1  6  0  0  0
 13 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0139981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(C)CC[C@@]32C)C(C)=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O4/c1-20(2)23-13-15-31(7)17-18-32(8)24(29(23)31)11-12-26-33(32,9)16-14-25-30(5,6)27(37-21(3)35)19-28(34(25,26)10)38-22(4)36/h23-29H,1,11-19H2,2-10H3/t23-,24+,25-,26-,27-,28+,29+,31+,32+,33+,34-/m0/s1

> <INCHI_KEY>
PUJKRJBNTXQYSO-NIFDHWSYSA-N

> <FORMULA>
C34H54O4

> <MOLECULAR_WEIGHT>
526.802

> <EXACT_MASS>
526.402210219

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
62.982090065418795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9R,10R,13S,14R,15R,17S,19S)-17-(acetyloxy)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-15-yl acetate

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
7.026692228666667

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.702962584404559

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
150.6832

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9R,10R,13S,14R,15R,17S,19S)-17-(acetyloxy)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-15-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      10.831  -3.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.703  -2.008   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.231  -2.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.709   2.951   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.554   3.655   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.746   0.817   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.536  -0.505   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.787  -1.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.076  -0.482   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.833  -1.920   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.043  -3.242   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.792  -4.588   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.503  -3.219   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.623  -0.599   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.066   3.579   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.747   3.207   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16   38                                             
CONECT    8    7    4    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   18   37                                             
CONECT   14   13    9   15   17                                             
CONECT   15   14   16                                                       
CONECT   16   15    7                                                       
CONECT   17   14                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   12   22   36                                             
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   20   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   22   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   21                                                            
CONECT   37   13                                                            
CONECT   38    7                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
3-Epiglochidiol diacetic acid	Generator

Chemical Formula

C₃₄H₅₄O₄

Average Mass

526.8020 Da

Monoisotopic Mass

526.40221 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(C)CC[C@@]32C)C(C)=C)C1(C)C

InChI Identifier

InChI=1S/C34H54O4/c1-20(2)23-13-15-31(7)17-18-32(8)24(29(23)31)11-12-26-33(32,9)16-14-25-30(5,6)27(37-21(3)35)19-28(34(25,26)10)38-22(4)36/h23-29H,1,11-19H2,2-10H3/t23-,24+,25-,26-,27-,28+,29+,31+,32+,33+,34-/m0/s1

InChI Key

PUJKRJBNTXQYSO-NIFDHWSYSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

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

10197907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21582884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-Epiglochidiol diacetate (NP0139981)

MOL for NP0139981 (3-Epiglochidiol diacetate)

3D MOL for NP0139981 (3-Epiglochidiol diacetate)

3D SDF for NP0139981 (3-Epiglochidiol diacetate)

3D-SDF for NP0139981 (3-Epiglochidiol diacetate)

PDB for NP0139981 (3-Epiglochidiol diacetate)

3D PDB for NP0139981 (3-Epiglochidiol diacetate)

SMILES for NP0139981 (3-Epiglochidiol diacetate)

INCHI for NP0139981 (3-Epiglochidiol diacetate)

Structure for NP0139981 (3-Epiglochidiol diacetate)

3D Structure for NP0139981 (3-Epiglochidiol diacetate)