NP-MRD: Showing NP-Card for Uncaric acid (NP0140859)

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Record Information

Version

2.0

Created at

2022-06-29 21:55:25 UTC

Updated at

2022-06-29 21:55:25 UTC

NP-MRD ID

NP0140859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Uncaric acid

Description

3Beta,6beta,19alpha-trihydroxy-urs-12-en-28-oic acid, also known as 3β,6β,19α-trihydroxy-urs-12-en-28-Oate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Uncaric acid is found in Uncaria elliptica and Uncaria tomentosa. Uncaric acid was first documented in 2009 (PMID: 19911564). Based on a literature review a small amount of articles have been published on 3beta,6beta,19alpha-trihydroxy-urs-12-en-28-oic acid (PMID: 35416746) (PMID: 22222909) (PMID: 25265847).

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652306292223552D          

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M  END

     RDKit          3D

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M  END

  Mrv1652306292223552D          

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   -2.4602   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -0.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -3.4914    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  0  0  0  0
  3  4  1  0  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
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 12 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
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  6  0  0  0
 17 25  1  6  0  0  0
 15 26  1  6  0  0  0
 13 27  1  6  0  0  0
 28  9  1  1  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
  8 32  1  1  0  0  0
  5 33  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
JPGOJQJBPLCRQP-HUVCIBQSSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

$$$$

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      -8.208  -1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.648  -6.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.395  -6.723   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.652  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.802  -7.851   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.592  -1.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.845  -0.977   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.979  -6.715   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.898  -7.851   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.208  -6.517   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28   33                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   32                                             
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14   27                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18   25                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25   17                                                            
CONECT   26   15                                                            
CONECT   27   13                                                            
CONECT   28    9    5   29                                                  
CONECT   29   28    2   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    8                                                            
CONECT   33    5   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
3b,6b,19a-Trihydroxy-urs-12-en-28-Oate	Generator
3b,6b,19a-Trihydroxy-urs-12-en-28-Oic acid	Generator
3beta,6beta,19alpha-Trihydroxy-urs-12-en-28-Oate	Generator
3Β,6β,19α-trihydroxy-urs-12-en-28-Oate	Generator
3Β,6β,19α-trihydroxy-urs-12-en-28-Oic acid	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1

InChI Key

JPGOJQJBPLCRQP-HUVCIBQSSA-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
Uncaria elliptica	LOTUS Database	35616633
Uncaria tomentosa	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
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

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

9014020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10838721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mahmoud AH, Mahmoud BK, Samy MN, Fouad MA, Kamel MS, Matsunami K: Cytotoxic and antileishmanial triterpenes of Tabebuia aurea (Silva Manso) leaves. Nat Prod Res. 2022 Apr 13:1-5. doi: 10.1080/14786419.2022.2062350. [PubMed:35416746 ]
Sun G, Zhang X, Xu X, Yang J, Zhong M, Yuan J: A new triterpene from the plant of uncaria macrophylla. Molecules. 2012 Jan 5;17(1):504-10. doi: 10.3390/molecules17010504. [PubMed:22222909 ]
Sandjo LP, Fru CG, Kuete V, Nana F, Yeboah SO, Mapitse R, Abegaz BM, Efferth T, Opatz T, Ngadjui BT: Elatumic acid: a new ursolic acid congener from Omphalocarpum elatum Miers (Sapotaceae). Z Naturforsch C J Biosci. 2014 Jul-Aug;69(7-8):276-82. doi: 10.5560/znc.2014-0050. [PubMed:25265847 ]
Calderon AI, Simithy J, Quaggio G, Espinosa A, Lopez-Perez JL, Gupta MP: Triterpenes from Warszewiczia coccinea (Rubiaceae) as inhibitors of acetylcholinesterase. Nat Prod Commun. 2009 Oct;4(10):1323-6. [PubMed:19911564 ]

Showing NP-Card for Uncaric acid (NP0140859)

MOL for NP0140859 (Uncaric acid)

3D MOL for NP0140859 (Uncaric acid)

3D SDF for NP0140859 (Uncaric acid)

3D-SDF for NP0140859 (Uncaric acid)

PDB for NP0140859 (Uncaric acid)

3D PDB for NP0140859 (Uncaric acid)

SMILES for NP0140859 (Uncaric acid)

INCHI for NP0140859 (Uncaric acid)

Structure for NP0140859 (Uncaric acid)

3D Structure for NP0140859 (Uncaric acid)