NP-MRD: Showing NP-Card for Garcinielliptone B (NP0084038)

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Record Information

Version

2.0

Created at

2022-04-29 04:53:54 UTC

Updated at

2022-04-29 04:53:54 UTC

NP-MRD ID

NP0084038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Garcinielliptone B

Description

(1S,9S,11S)-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-en-1-yl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0²,⁷]Tridec-2(7)-ene-8,13-dione belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Garcinielliptone B is found in Garcinia subelliptica. Based on a literature review very few articles have been published on (1S,9S,11S)-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-en-1-yl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0²,⁷]Tridec-2(7)-ene-8,13-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206532D          

 34 36  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292206532D          

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 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
 16 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
  6 33  1  0  0  0  0
 15 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)[C@]12C(=O)C3=C(OC(C)(C)CC3)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)C1(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O4/c1-18(2)11-12-21-17-29(16-13-19(3)4)25-22(14-15-27(7,8)34-25)24(32)30(26(29)33,28(21,9)10)23(31)20(5)6/h11,13,20-21H,12,14-17H2,1-10H3/t21-,29-,30+/m0/s1

> <INCHI_KEY>
VHYJUQXUIILONB-MYFQQKMJSA-N

> <FORMULA>
C30H44O4

> <MOLECULAR_WEIGHT>
468.678

> <EXACT_MASS>
468.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.42231741524283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9S,11S)-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-en-1-yl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0^{2,7}]tridec-2(7)-ene-8,13-dione

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
7.572513550333332

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.098224293779374

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8507246576756975

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
140.3559

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,11S)-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-en-1-yl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0^{2,7}]tridec-2(7)-ene-8,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -0.135  -3.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.903  -2.327   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.436  -0.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.407  -2.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.445  -1.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.978  -0.051   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.155   0.941   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.286   2.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.680   3.130   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.944   2.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.813   0.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.215  -0.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.347   0.853   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.419   0.061   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.293   3.653   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.759   3.784   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.292   5.251   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.330   6.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.863   7.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.834   6.059   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.212   5.581   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.889   1.714   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.976   0.474   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.582   2.791   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.073   4.185   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.934   2.520   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.451   1.257   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.017   0.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.346  -0.714   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.814  -1.181   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.144  -2.685   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.952  -0.143   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.444   0.079   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001   5.021   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22   33                                             
CONECT    7    6    8   14                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    7                                                       
CONECT   15    8   16   34                                                  
CONECT   16   15   17   22   24                                             
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22   16    6   23                                                  
CONECT   23   22                                                            
CONECT   24   16   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27    6                                                       
CONECT   34   15                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₄

Average Mass

468.6780 Da

Monoisotopic Mass

468.32396 Da

IUPAC Name

(1S,9S,11S)-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-en-1-yl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0^{2,7}]tridec-2(7)-ene-8,13-dione

Traditional Name

(1S,9S,11S)-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-en-1-yl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0^{2,7}]tridec-2(7)-ene-8,13-dione

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)[C@]12C(=O)C3=C(OC(C)(C)CC3)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)C1(C)C)C2=O

InChI Identifier

InChI=1S/C30H44O4/c1-18(2)11-12-21-17-29(16-13-19(3)4)25-22(14-15-27(7,8)34-25)24(32)30(26(29)33,28(21,9)10)23(31)20(5)6/h11,13,20-21H,12,14-17H2,1-10H3/t21-,29-,30+/m0/s1

InChI Key

VHYJUQXUIILONB-MYFQQKMJSA-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
Garcinia subelliptica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Cyclohexenone
Vinylogous ester
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	6.06	ALOGPS
logP	7.57	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	19.1	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.36 m³·mol⁻¹	ChemAxon
Polarizability	54.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00053228

Chemspider ID

9245837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11070685

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Garcinielliptone B (NP0084038)

MOL for NP0084038 (Garcinielliptone B)

3D MOL for NP0084038 (Garcinielliptone B)

3D SDF for NP0084038 (Garcinielliptone B)

3D-SDF for NP0084038 (Garcinielliptone B)

PDB for NP0084038 (Garcinielliptone B)

3D PDB for NP0084038 (Garcinielliptone B)

SMILES for NP0084038 (Garcinielliptone B)

INCHI for NP0084038 (Garcinielliptone B)

Structure for NP0084038 (Garcinielliptone B)

3D Structure for NP0084038 (Garcinielliptone B)