NP-MRD: Showing NP-Card for 3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid (NP0140860)

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Record Information

Version

2.0

Created at

2022-06-29 21:55:28 UTC

Updated at

2022-06-29 21:55:28 UTC

NP-MRD ID

NP0140860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid

Description

3Beta,6beta,19alpha-trihydroxy-23-oxo-urs-12-en-28-oic acid, also known as 3β,6β,19α-trihydroxy-23-oxo-urs-12-en-28-Oate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid is found in Uncaria tomentosa. 3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid was first documented in 2012 (PMID: 22222909). Based on a literature review very few articles have been published on 3beta,6beta,19alpha-trihydroxy-23-oxo-urs-12-en-28-oic acid.

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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   -2.7474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -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
   -4.3974   -3.4914    0.0000 O   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
  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  6  0  0  0
 21 23  1  1  0  0  0
 23 24  2  0  0  0  0
 20 25  1  6  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 13 28  1  6  0  0  0
 29  9  1  1  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
  8 33  1  1  0  0  0
  5 34  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140860

> <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=O)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,19-23,32-33,36H,8-15H2,1-6H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
NBJMEEGTJUXGLI-UHVFENMYSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.692

> <EXACT_MASS>
502.329439201

$$$$

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       3.395  -6.723   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.648  -6.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.007  -5.277   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.652  -3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.802  -7.851   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.592  -1.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.845  -0.977   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.979  -6.715   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.208  -6.517   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.898  -7.851   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29   34                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   33                                             
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14   28                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18   26                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   17                                                            
CONECT   27   15                                                            
CONECT   28   13                                                            
CONECT   29    9    5   30                                                  
CONECT   30   29    2   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    8                                                            
CONECT   34    5   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
3b,6b,19a-Trihydroxy-23-oxo-urs-12-en-28-Oate	Generator
3b,6b,19a-Trihydroxy-23-oxo-urs-12-en-28-Oic acid	Generator
3beta,6beta,19alpha-Trihydroxy-23-oxo-urs-12-en-28-Oate	Generator
3Β,6β,19α-trihydroxy-23-oxo-urs-12-en-28-Oate	Generator
3Β,6β,19α-trihydroxy-23-oxo-urs-12-en-28-Oic acid	Generator

Chemical Formula

C₃₀H₄₆O₆

Average Mass

502.6920 Da

Monoisotopic Mass

502.32944 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=O)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O

InChI Identifier

InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,19-23,32-33,36H,8-15H2,1-6H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1

InChI Key

NBJMEEGTJUXGLI-UHVFENMYSA-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 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
Hydroxysteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organic oxygen compound
Aldehyde
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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

10283561

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21672641

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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 ]

Showing NP-Card for 3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid (NP0140860)

MOL for NP0140860 (3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid)

3D MOL for NP0140860 (3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid)

3D SDF for NP0140860 (3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid)

3D-SDF for NP0140860 (3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid)

PDB for NP0140860 (3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid)

3D PDB for NP0140860 (3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid)

SMILES for NP0140860 (3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid)

INCHI for NP0140860 (3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid)

Structure for NP0140860 (3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid)

3D Structure for NP0140860 (3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid)