NP-MRD: Showing NP-Card for CJ-12,372 triacetate (NP0333607)

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Record Information

Version

2.0

Created at

2024-07-12 04:49:25 UTC

Updated at

2024-09-16 10:46:36 UTC

NP-MRD ID

NP0333607

Natural Product DOI

https://doi.org/10.57994/3086

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CJ-12,372 triacetate

Description

CJ-12,372 triacetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on CJ-12,372 triacetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03262307232D          

 34 38  0  0  1  0            999 V2000
    3.9320   -2.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3642   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515   -3.0296    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 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
 24 26  2  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  2 34  2  0  0  0  0
M  END


  Mrv2104 03262307232D          

 34 38  0  0  1  0            999 V2000
    3.9320   -2.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3642   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515   -3.0296    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 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
 24 26  2  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  2 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CCC2(OC3=CC=CC4=CC=CC(O2)=C34)C2=C1C(OC(C)=O)=CC=C2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H22O8/c1-14(27)30-18-10-11-22(32-16(3)29)25-24(18)19(31-15(2)28)12-13-26(25)33-20-8-4-6-17-7-5-9-21(34-26)23(17)20/h4-11,19H,12-13H2,1-3H3/t19-/m0/s1

> <INCHI_KEY>
TXJGPBPZCKRJJL-IBGZPJMESA-N

> <FORMULA>
C26H22O8

> <MOLECULAR_WEIGHT>
462.454

> <EXACT_MASS>
462.131467668

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.3702333071346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-5,8-bis(acetyloxy)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaen-4-yl acetate

> <JCHEM_LOGP>
3.8856739179999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.747276001850676

> <JCHEM_POLAR_SURFACE_AREA>
97.35999999999999

> <JCHEM_REFRACTIVITY>
118.4772

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-5,8-bis(acetyloxy)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaen-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-23         0                                  
HETATM    1  C   UNK     0       7.340  -5.349   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.753  -4.737   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.930  -3.208   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.693  -2.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.280  -2.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.043  -1.984   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.220  -0.454   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.397   1.076   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.160   1.994   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.747   1.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.570  -0.148   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.807  -1.066   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.157  -0.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.080   0.158   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.097   1.688   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.510   2.300   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.687   3.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.100   4.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.337   3.524   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.633   0.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.870  -0.760   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.283  -0.148   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.519  -1.066   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.933  -0.454   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.109   1.076   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.169  -1.372   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.460   1.382   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.223   2.300   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.810   1.688   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.573   2.606   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.750   4.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.163   4.748   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.513   5.054   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.990  -5.655   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12   20                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    9                                                       
CONECT   20    7   21   29                                                  
CONECT   21   20    4   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   20   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    2                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
CJ-12,372 Triacetic acid	Generator

Chemical Formula

C₂₆H₂₂O₈

Average Mass

462.4540 Da

Monoisotopic Mass

462.13147 Da

IUPAC Name

(4S)-5,8-bis(acetyloxy)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaen-4-yl acetate

Traditional Name

(4S)-5,8-bis(acetyloxy)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaen-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CCC2(OC3=CC=CC4=CC=CC(O2)=C34)C2=C1C(OC(C)=O)=CC=C2OC(C)=O

InChI Identifier

InChI=1S/C26H22O8/c1-14(27)30-18-10-11-22(32-16(3)29)25-24(18)19(31-15(2)28)12-13-26(25)33-20-8-4-6-17-7-5-9-21(34-26)23(17)20/h4-11,19H,12-13H2,1-3H3/t19-/m0/s1

InChI Key

TXJGPBPZCKRJJL-IBGZPJMESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Tetralin
Naphthalene
Tricarboxylic acid or derivatives
Ketal
Benzenoid
Enol ester
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.89	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.48 m³·mol⁻¹	ChemAxon
Polarizability	46.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for CJ-12,372 triacetate (NP0333607)

MOL for NP0333607 (CJ-12,372 triacetate)

3D MOL for NP0333607 (CJ-12,372 triacetate)

3D SDF for NP0333607 (CJ-12,372 triacetate)

3D-SDF for NP0333607 (CJ-12,372 triacetate)

PDB for NP0333607 (CJ-12,372 triacetate)

3D PDB for NP0333607 (CJ-12,372 triacetate)

SMILES for NP0333607 (CJ-12,372 triacetate)

INCHI for NP0333607 (CJ-12,372 triacetate)

Structure for NP0333607 (CJ-12,372 triacetate)

3D Structure for NP0333607 (CJ-12,372 triacetate)