NP-MRD: Showing NP-Card for Isomultiflorenyl acetate (NP0335650)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 02:35:22 UTC

Updated at

2026-02-18 08:01:16 UTC

NP-MRD ID

NP0335650

Natural Product DOI

https://doi.org/10.57994/7552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isomultiflorenyl acetate

Description

Isomultiflorenyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Isomultiflorenyl acetate was first documented in 2010 (PMID: 20607492). Based on a literature review very few articles have been published on Isomultiflorenyl acetate (PMID: 24313299).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305072D          

 35 39  0  0  0  0            999 V2000
   -1.2964   -8.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -9.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2964  -10.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -9.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -8.9768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1325   -8.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325  -10.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -9.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -7.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -7.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -8.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5614   -7.7392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2759   -7.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2759   -8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -8.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -7.7392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9904   -6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -7.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254  -10.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964  -11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -8.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -6.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -8.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -5.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -5.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -8.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254  -11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398  -11.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109  -11.4518    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  2  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 13 27  1  1  0  0  0
 14 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 18 32  1  1  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END


  Mrv2104 05262305072D          

 35 39  0  0  0  0            999 V2000
   -1.2964   -8.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -9.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2964  -10.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -9.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -8.9768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1325   -8.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325  -10.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -9.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -7.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -7.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -8.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5614   -7.7392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2759   -7.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2759   -8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -8.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -7.7392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9904   -6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -7.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254  -10.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964  -11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -8.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -6.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -8.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -5.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -5.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -8.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254  -11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398  -11.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109  -11.4518    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  2  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 13 27  1  1  0  0  0
 14 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 18 32  1  1  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3/t24?,25-,26+,29-,30-,31-,32+/s2

> <INCHI_KEY>
IQPSCJJRYFMIOC-KNSSSUMKNA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.766

> <EXACT_MASS>
468.396730914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.72707418100276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6bS,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl acetate

> <JCHEM_LOGP>
7.800608420000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003778874377475

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
140.79219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6bS,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.420 -15.987   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.754 -16.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.754 -18.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.420 -19.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.086 -18.297   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.086 -16.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.247 -15.987   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.247 -19.067   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.581 -18.297   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.581 -16.757   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.581 -13.677   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.247 -14.447   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.915 -15.987   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.915 -14.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.248 -13.677   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.248 -16.757   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.582 -15.987   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.582 -14.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.582 -11.367   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.248 -12.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.916 -13.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.916 -12.137   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.087 -19.067   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.420 -20.607   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.086 -19.837   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.086 -15.217   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.915 -17.527   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.915 -12.907   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       4.248 -15.217   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       5.582  -9.827   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.248 -10.597   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.916 -15.217   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.087 -20.607   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.421 -21.377   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.754 -21.377   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   27                                             
CONECT   14   11   15   13   28                                             
CONECT   15   14   18   20   29                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   32                                             
CONECT   19   20   22   30   31                                             
CONECT   20   15   19                                                       
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    3   33                                                       
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   19                                                            
CONECT   31   19                                                            
CONECT   32   18                                                            
CONECT   33   23   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
Isomultiflorenyl acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₂

Average Mass

468.7660 Da

Monoisotopic Mass

468.39673 Da

IUPAC Name

(3S,6bS,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl acetate

Traditional Name

(3S,6bS,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)C1CC3

InChI Identifier

InChI=1/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3/t24?,25-,26+,29-,30-,31-,32+/s2

InChI Key

IQPSCJJRYFMIOC-KNSSSUMKNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
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
logP	7.8	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.79 m³·mol⁻¹	ChemAxon
Polarizability	58.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Han XN, Liu CY, Liu YL, Xu QM, Li XR, Yang SL: New triterpenoids and other constituents from the fruits of Benincasa hispida (Thunb.) Cogn. J Agric Food Chem. 2013 Dec 26;61(51):12692-9. doi: 10.1021/jf405384r. Epub 2013 Dec 12. [PubMed:24313299 ]
Jang DS, Lee YM, Jeong IH, Kim JS: Constituents of the flowers of Platycodon grandiflorum with inhibitory activity on advanced glycation end products and rat lens aldose reductase in vitro. Arch Pharm Res. 2010 Jun;33(6):875-80. doi: 10.1007/s12272-010-0610-x. Epub 2010 Jul 6. [PubMed:20607492 ]
DOI: 10.1016/s0031-9422(00)89569-53

Showing NP-Card for Isomultiflorenyl acetate (NP0335650)

MOL for NP0335650 (Isomultiflorenyl acetate)

3D MOL for NP0335650 (Isomultiflorenyl acetate)

3D SDF for NP0335650 (Isomultiflorenyl acetate)

3D-SDF for NP0335650 (Isomultiflorenyl acetate)

PDB for NP0335650 (Isomultiflorenyl acetate)

3D PDB for NP0335650 (Isomultiflorenyl acetate)

SMILES for NP0335650 (Isomultiflorenyl acetate)

INCHI for NP0335650 (Isomultiflorenyl acetate)

Structure for NP0335650 (Isomultiflorenyl acetate)

3D Structure for NP0335650 (Isomultiflorenyl acetate)