NP-MRD: Showing NP-Card for 19 alpha-Hydroxyasiatic acid (NP0137869)

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Record Information

Version

2.0

Created at

2022-05-31 16:37:06 UTC

Updated at

2022-05-31 16:37:06 UTC

NP-MRD ID

NP0137869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19 alpha-Hydroxyasiatic acid

Description

19Alpha-hydroxyasiatic acid, also known as 23-hydroxytormentic acid or meyanthic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 19 alpha-Hydroxyasiatic acid is found in Actinidia chinensis, Cornus kousa, Desfontainia spinosa, Olea europaea, Polylepis incana, Pyracantha coccinea, Quercus ilex, Rosa laevigata, Rubus coreanus, Rubus ellipticus, Rubus pungens and Rubus ulmifolius. 19 alpha-Hydroxyasiatic acid was first documented in 2007 (PMID: 17473469). Based on a literature review a small amount of articles have been published on 19alpha-hydroxyasiatic acid (PMID: 31472271) (PMID: 27736194).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218372D          

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 40 42  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652305312218372D          

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    1.9022   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  6  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0137869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])[C@](C)(O)[C@]([H])(C)CC[C@@]4(CC[C@@]32C)C(O)=O)[C@](C)(CO)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
YCOKATFNRPZIIU-NIZSJLHKSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.708

> <EXACT_MASS>
504.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.4057662446984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
2.9888771510000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.505734636953072

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.64341737645495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
138.4393

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      12.884  -0.564   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      10.574   3.437   0.000  0.00  0.00           H+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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.551  -1.090   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.836  -2.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -0.976  -0.564   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.058   4.147   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      10.574   0.770   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   40                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   13                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   36                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   31                                             
CONECT   12   11                                                            
CONECT   13   11    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   18   29   33                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   11   17   32                                             
CONECT   32   31                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    7   37   38   40                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   36    2   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
23-Hydroxytormentic acid	ChEBI
Meyanthic acid	ChEBI
Myrianthic acid	ChEBI
23-Hydroxytormentate	Generator
Meyanthate	Generator
Myrianthate	Generator
19a-Hydroxyasiatate	Generator
19a-Hydroxyasiatic acid	Generator
19alpha-Hydroxyasiatate	Generator
19Α-hydroxyasiatate	Generator
19Α-hydroxyasiatic acid	Generator

Chemical Formula

C₃₀H₄₈O₆

Average Mass

504.7080 Da

Monoisotopic Mass

504.34509 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

70868-78-9

SMILES

[H][C@@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])[C@](C)(O)[C@]([H])(C)CC[C@@]4(CC[C@@]32C)C(O)=O)[C@](C)(CO)[C@@]1([H])O

InChI Identifier

InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1

InChI Key

YCOKATFNRPZIIU-NIZSJLHKSA-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
Actinidia chinensis	LOTUS Database	35616633
Cornus kousa	LOTUS Database	35616633
Desfontainia spinosa	LOTUS Database	35616633
Olea europaea	LOTUS Database	35616633
Polylepis incana	LOTUS Database	35616633
Pyracantha coccinea	LOTUS Database	35616633
Quercus ilex	LOTUS Database	35616633
Rosa laevigata	LOTUS Database	35616633
Rubus coreanus	LOTUS Database	35616633
Rubus ellipticus	LOTUS Database	35616633
Rubus pungens	LOTUS Database	35616633
Rubus ulmifolius	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
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
Steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

hydroxy monocarboxylic acid (CHEBI:67915 )
tetrol (CHEBI:67915 )
pentacyclic triterpenoid (CHEBI:67915 )

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

C00032037

Chemspider ID

429307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

490367

PDB ID

Not Available

ChEBI ID

67915

Good Scents ID

rw1852231

References

General References

Oluyemi WM, Samuel BB, Kaehlig H, Zehl M, Parapini S, D'Alessandro S, Taramelli D, Krenn L: Antiplasmodial activity of triterpenes isolated from the methanolic leaf extract of Combretum racemosum P. Beauv. J Ethnopharmacol. 2020 Jan 30;247:112203. doi: 10.1016/j.jep.2019.112203. Epub 2019 Aug 28. [PubMed:31472271 ]
Zebiri I, Haddad M, Duca L, Sauvain M, Paloque L, Cabanillas B, Rengifo E, Behr JB, Voutquenne-Nazabadioko L: Biological activities of triterpenoids from Poraqueiba sericea stems. Nat Prod Res. 2017 Jun;31(11):1333-1338. doi: 10.1080/14786419.2016.1241998. Epub 2016 Oct 13. [PubMed:27736194 ]
Saimaru H, Orihara Y, Tansakul P, Kang YH, Shibuya M, Ebizuka Y: Production of triterpene acids by cell suspension cultures of Olea europaea. Chem Pharm Bull (Tokyo). 2007 May;55(5):784-8. doi: 10.1248/cpb.55.784. [PubMed:17473469 ]

Showing NP-Card for 19 alpha-Hydroxyasiatic acid (NP0137869)

MOL for NP0137869 (19 alpha-Hydroxyasiatic acid)

3D MOL for NP0137869 (19 alpha-Hydroxyasiatic acid)

3D SDF for NP0137869 (19 alpha-Hydroxyasiatic acid)

3D-SDF for NP0137869 (19 alpha-Hydroxyasiatic acid)

PDB for NP0137869 (19 alpha-Hydroxyasiatic acid)

3D PDB for NP0137869 (19 alpha-Hydroxyasiatic acid)

SMILES for NP0137869 (19 alpha-Hydroxyasiatic acid)

INCHI for NP0137869 (19 alpha-Hydroxyasiatic acid)

Structure for NP0137869 (19 alpha-Hydroxyasiatic acid)

3D Structure for NP0137869 (19 alpha-Hydroxyasiatic acid)