NP-MRD: Showing NP-Card for 4-deacylwallifoliol (NP0281172)

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Record Information

Version

2.0

Created at

2022-09-09 07:21:01 UTC

Updated at

2022-09-09 07:21:01 UTC

NP-MRD ID

NP0281172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-deacylwallifoliol

Description

4-Deacylwallifoliol belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 4-deacylwallifoliol is found in Curvularia lunata. Based on a literature review very few articles have been published on 4-deacylwallifoliol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209212D          

 36 41  0  0  1  0            999 V2000
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M  END

     RDKit          2D

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M  END


  Mrv1652309092209212D          

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M  END
> <DATABASE_ID>
NP0281172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2[C@@]3(C[C@@H]1O)[C@@H](OC(=O)C1=CC=CC=C1)[C@@H]1[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]1(C)[C@@]2(O)C(=O)OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O9/c1-13-15(28)11-25-18(13)27(33,22(31)36-23(25,2)3)24(4)16(29)10-17-26(32,12-34-17)19(24)20(25)35-21(30)14-8-6-5-7-9-14/h5-9,15-17,19-20,28-29,32-33H,10-12H2,1-4H3/t15-,16-,17+,19-,20-,24+,25-,26-,27-/m0/s1

> <INCHI_KEY>
BRXGDKXKUBKWTF-ZRBCRMGCSA-N

> <FORMULA>
C27H32O9

> <MOLECULAR_WEIGHT>
500.544

> <EXACT_MASS>
500.20463261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.650915573164156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

> <JCHEM_LOGP>
0.15502834533333312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.927652447790837

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.37920592980501

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9950061407055166

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
124.7585

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       5.192   2.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.234   1.946   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.878   1.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.546  -0.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.873  -0.884   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.026   0.137   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.530  -0.196   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.837   0.003   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.761  -1.229   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.157  -2.645   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.628  -2.830   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.081  -3.877   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.610  -3.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.534  -4.924   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.930  -6.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.401  -6.525   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.476  -5.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.387   1.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.919   1.282   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.457   1.203   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.165   0.378   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.069   1.625   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.822   2.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.195   3.935   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.663   4.094   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.035   5.501   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.759   2.848   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.320   4.324   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.321   3.398   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.279   4.937   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.914   2.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.204   3.829   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.364   1.332   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.992  -0.075   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.369  -0.796   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.860  -1.609   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5    8   34                                             
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    8   19   27                                                  
CONECT   19   18   20   21   23                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28   29                                             
CONECT   28   27                                                            
CONECT   29   27    3   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33    4   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₉

Average Mass

500.5440 Da

Monoisotopic Mass

500.20463 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C2[C@@]3(C[C@@H]1O)[C@@H](OC(=O)C1=CC=CC=C1)[C@@H]1[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]1(C)[C@@]2(O)C(=O)OC3(C)C

InChI Identifier

InChI=1S/C27H32O9/c1-13-15(28)11-25-18(13)27(33,22(31)36-23(25,2)3)24(4)16(29)10-17-26(32,12-34-17)19(24)20(25)35-21(30)14-8-6-5-7-9-14/h5-9,15-17,19-20,28-29,32-33H,10-12H2,1-4H3/t15-,16-,17+,19-,20-,24+,25-,26-,27-/m0/s1

InChI Key

BRXGDKXKUBKWTF-ZRBCRMGCSA-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
Curvularia lunata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Oxetane
Ether
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

25031945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46849332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-deacylwallifoliol (NP0281172)

MOL for NP0281172 (4-deacylwallifoliol)

3D MOL for NP0281172 (4-deacylwallifoliol)

3D SDF for NP0281172 (4-deacylwallifoliol)

3D-SDF for NP0281172 (4-deacylwallifoliol)

PDB for NP0281172 (4-deacylwallifoliol)

3D PDB for NP0281172 (4-deacylwallifoliol)

SMILES for NP0281172 (4-deacylwallifoliol)

INCHI for NP0281172 (4-deacylwallifoliol)

Structure for NP0281172 (4-deacylwallifoliol)

3D Structure for NP0281172 (4-deacylwallifoliol)