NP-MRD: Showing NP-Card for Polpunonic acid (NP0140551)

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Record Information

Version

2.0

Created at

2022-06-29 21:39:53 UTC

Updated at

2022-06-29 21:39:53 UTC

NP-MRD ID

NP0140551

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polpunonic acid

Description

Maytenonic acid, also known as maytenonate or polpunonic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Polpunonic acid is found in Celastrus vulcanicola, Gymnosporia diversifolia, Monteverdia ilicifolia, Phyllanthus oxyphyllus, Plenckia populnea, Salacia chinensis, Tripterygium doianum, Tripterygium hypoglaucum and Tripterygium wilfordii. Based on a literature review very few articles have been published on Maytenonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223392D          

 33 37  0  0  1  0            999 V2000
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  8 33  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306292223392D          

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 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  1  0  0  0
 22 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 19 29  1  1  0  0  0
 16 30  1  1  0  0  0
 15 31  1  6  0  0  0
 12 32  1  1  0  0  0
  8 33  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
WHWHDGKOSUKYOV-GDXNDQEESA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.69103351858628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxo-docosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
7.307973438333333

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.773280221964737

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416465990819695

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
131.9263

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxo-tetradecahydro-1H-picene-2-carboxylic acid

> <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      12.114   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.689  -2.919   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.102  -0.657   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9   33                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    7   13   32                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20   31                                             
CONECT   16   15   11   17   30                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24   29                                             
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25   26                                             
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   19                                                            
CONECT   30   16                                                            
CONECT   31   15                                                            
CONECT   32   12                                                            
CONECT   33    8                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Value	Source
Maytenonate	Generator
Polpunonic acid	MeSH

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1

InChI Key

WHWHDGKOSUKYOV-GDXNDQEESA-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

Species Name	Source	Reference
Celastrus vulcanicola	LOTUS Database	35616633
Maytenus diversifolia	LOTUS Database	35616633
Monteverdia ilicifolia	LOTUS Database	35616633
Phyllanthus oxyphyllus	LOTUS Database	35616633
Plenckia populnea	LOTUS Database	35616633
Salacia chinensis	LOTUS Database	35616633
Tripterygium doianum	LOTUS Database	35616633
Tripterygium hypoglaucum	LOTUS Database	35616633
Tripterygium wilfordii	LOTUS Database	35616633

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
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

triterpenoid (CHEBI:66769 )

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

148256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Polpunonic acid (NP0140551)

MOL for NP0140551 (Polpunonic acid)

3D MOL for NP0140551 (Polpunonic acid)

3D SDF for NP0140551 (Polpunonic acid)

3D-SDF for NP0140551 (Polpunonic acid)

PDB for NP0140551 (Polpunonic acid)

3D PDB for NP0140551 (Polpunonic acid)

SMILES for NP0140551 (Polpunonic acid)

INCHI for NP0140551 (Polpunonic acid)

Structure for NP0140551 (Polpunonic acid)

3D Structure for NP0140551 (Polpunonic acid)