NP-MRD: Showing NP-Card for Barbinervic acid (NP0140843)

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Record Information

Version

1.0

Created at

2022-06-29 21:54:37 UTC

Updated at

2022-06-29 21:54:37 UTC

NP-MRD ID

NP0140843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Barbinervic acid

Description

Barbinervic acid, also known as barbinervate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Barbinervic acid is found in Clethra barbinervis, Conandron ramondioides, Coussarea brevicaulis, Diospyros kaki and Lysionotus pauciflorus. It was first documented in 2013 (PMID: 23061751). Based on a literature review a significant number of articles have been published on Barbinervic acid (PMID: 35757466) (PMID: 33084985) (PMID: 32174171) (PMID: 31674832).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223542D          

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     RDKit          3D

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M  END


  Mrv1652306292223542D          

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   -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  1  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 20 25  1  1  0  0  0
 17 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>
NP0140843

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22-,23-,25+,26-,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
YLHQFGOOMKJFLP-JGLQYCRZSA-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       4.755  -7.446   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  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                                                       
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   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
Barbinervate	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)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22-,23-,25+,26-,27-,28-,29-,30+/m1/s1

InChI Key

YLHQFGOOMKJFLP-JGLQYCRZSA-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
Clethra barbinervis	LOTUS Database	35616633
Conandron ramondioides	LOTUS Database	35616633
Coussarea brevicaulis	LOTUS Database	35616633
Diospyros kaki	LOTUS Database	35616633
Lysionotus pauciflorus	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
Steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
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

C00029789

Chemspider ID

168490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

194183

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ngnokam Jouogo DC, Tamokou JD, Teponno RB, Matsuete-Takongmo G, Voutquenne-Nazabadioko L, Tapondjou LA, Ngnokam D: Chemotaxonomy and Antibacterial Activity of the Extracts and Chemical Constituents of Psychotria succulenta Hiern. (Rubiaceae). Biomed Res Int. 2022 Jun 15;2022:7856305. doi: 10.1155/2022/7856305. eCollection 2022. [PubMed:35757466 ]
Katsumi E, Oshima N, Kagawa N, Ohara H, Hada N: Changes in the extracted amounts and seasonally variable constituents of Diospyros kaki at different growth stages. J Nat Med. 2021 Jan;75(1):105-115. doi: 10.1007/s11418-020-01456-z. Epub 2020 Oct 21. [PubMed:33084985 ]
Teixeira RGS, de Pascual R, Lima-Araujo KG, de Brito MA, de Los Rios C, do Carmo AF, Gandia L, Silva CLM, Machado TB, Santos WC: In vitro and in silico studies for barbinervic acid, a triterpene isolated from Eugenia punicifolia that inhibits vasopressor tone. Nat Prod Res. 2021 Nov;35(22):4870-4875. doi: 10.1080/14786419.2020.1739675. Epub 2020 Mar 16. [PubMed:32174171 ]
Albuquerque RP, Duarte GCA, Duarte N, Ohana DT, Santos WC, Machado TB: Quantitative determination of pentacyclic triterpenic acids in Amazonian species Eugenia punicifolia DC by ATR-FTIR. Nat Prod Res. 2021 Aug;35(15):2574-2578. doi: 10.1080/14786419.2019.1680662. Epub 2019 Nov 1. [PubMed:31674832 ]
Shu JC, Liu JQ, Chou GX: A new triterpenoid from Verbena officinalis L. Nat Prod Res. 2013;27(14):1293-7. doi: 10.1080/14786419.2012.733391. Epub 2012 Oct 15. [PubMed:23061751 ]

Showing NP-Card for Barbinervic acid (NP0140843)

MOL for NP0140843 (Barbinervic acid)

3D MOL for NP0140843 (Barbinervic acid)

3D SDF for NP0140843 (Barbinervic acid)

3D-SDF for NP0140843 (Barbinervic acid)

PDB for NP0140843 (Barbinervic acid)

3D PDB for NP0140843 (Barbinervic acid)

SMILES for NP0140843 (Barbinervic acid)

INCHI for NP0140843 (Barbinervic acid)

Structure for NP0140843 (Barbinervic acid)

3D Structure for NP0140843 (Barbinervic acid)