NP-MRD: Showing NP-Card for 7-O-Acetylneocaesalpin N (NP0137848)

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Record Information

Version

2.0

Created at

2022-05-31 16:36:14 UTC

Updated at

2022-05-31 16:36:14 UTC

NP-MRD ID

NP0137848

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-O-Acetylneocaesalpin N

Description

7-O-Acetylneocaesalpin N belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 7-O-Acetylneocaesalpin N.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218362D          

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M  END

     RDKit          3D

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M  END


  Mrv1652305312218362D          

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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
  2 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  1  0  0  0
  2 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@@]2(O)C(C)(C)CC[C@]([H])(OC(C)=O)[C@]2(C)[C@@]2([H])C[C@@]3(O)OC(=O)C=C3[C@@]([H])(C(=O)OC)[C@]12[H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O10/c1-12(26)33-16-11-25(31)22(3,4)8-7-17(34-13(2)27)23(25,5)15-10-24(30)14(9-18(28)35-24)20(19(15)16)21(29)32-6/h9,15-17,19-20,30-31H,7-8,10-11H2,1-6H3/t15-,16-,17-,19-,20+,23-,24+,25+/m0/s1

> <INCHI_KEY>
RQEZCEFFMHSION-PMYJFBFISA-N

> <FORMULA>
C25H34O10

> <MOLECULAR_WEIGHT>
494.537

> <EXACT_MASS>
494.215197295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.19341365555306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2S,3S,7R,9S,10R,11S,16R)-3,9-bis(acetyloxy)-7,16-dihydroxy-2,6,6-trimethyl-14-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-ene-11-carboxylate

> <JCHEM_LOGP>
0.8026713259999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.92315712311514

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.180744276605639

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2868241885403835

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
119.092

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S,3S,7R,9S,10R,11S,16R)-3,9-bis(acetyloxy)-7,16-dihydroxy-2,6,6-trimethyl-14-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-ene-11-carboxylate

> <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       5.412  -7.289   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.896  -7.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.380  -6.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.857  -5.298   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.864  -6.476   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.341  -5.027   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.337  -6.567   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.176  -5.291   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.182  -3.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.810  -2.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.326  -2.673   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0       3.319  -1.495   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.796  -0.047   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.789   1.130   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.280   0.224   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.850  -4.121   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.842  -2.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.366  -4.392   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       5.882  -4.663   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       5.358  -3.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.874  -3.486   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.505  -1.991   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.090  -2.541   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.365  -3.405   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.813  -2.882   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.937  -4.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.398  -4.934   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.405  -6.112   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       7.921  -6.383   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       6.928  -7.560   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.935  -8.737   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.444  -7.831   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.967  -9.279   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.889  -5.841   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       3.373  -5.569   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0       4.419  -8.466   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.427  -9.644   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.950 -11.092   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.911  -9.372   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35   37                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   17                                             
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11    4   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   21   35                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   28                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28   30   31   35                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   29    2   19   36                                             
CONECT   36   35                                                            
CONECT   37    2   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₁₀

Average Mass

494.5370 Da

Monoisotopic Mass

494.21520 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1309079-08-0

SMILES

[H][C@@]1(C[C@@]2(O)C(C)(C)CC[C@]([H])(OC(C)=O)[C@]2(C)[C@@]2([H])C[C@@]3(O)OC(=O)C=C3[C@@]([H])(C(=O)OC)[C@]12[H])OC(C)=O

InChI Identifier

InChI=1S/C25H34O10/c1-12(26)33-16-11-25(31)22(3,4)8-7-17(34-13(2)27)23(25,5)15-10-24(30)14(9-18(28)35-24)20(19(15)16)21(29)32-6/h9,15-17,19-20,30-31H,7-8,10-11H2,1-6H3/t15-,16-,17-,19-,20+,23-,24+,25+/m0/s1

InChI Key

RQEZCEFFMHSION-PMYJFBFISA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tetracarboxylic acid or derivatives
2-furanone
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Hemiacetal
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

33823975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124708037

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 7-O-Acetylneocaesalpin N (NP0137848)

MOL for NP0137848 (7-O-Acetylneocaesalpin N)

3D MOL for NP0137848 (7-O-Acetylneocaesalpin N)

3D SDF for NP0137848 (7-O-Acetylneocaesalpin N)

3D-SDF for NP0137848 (7-O-Acetylneocaesalpin N)

PDB for NP0137848 (7-O-Acetylneocaesalpin N)

3D PDB for NP0137848 (7-O-Acetylneocaesalpin N)

SMILES for NP0137848 (7-O-Acetylneocaesalpin N)

INCHI for NP0137848 (7-O-Acetylneocaesalpin N)

Structure for NP0137848 (7-O-Acetylneocaesalpin N)

3D Structure for NP0137848 (7-O-Acetylneocaesalpin N)