NP-MRD: Showing NP-Card for Biscogniacid C (NP0331089)

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Record Information

Version

1.0

Created at

2022-10-07 04:32:54 UTC

Updated at

2022-10-07 04:45:40 UTC

NP-MRD ID

NP0331089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Biscogniacid C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310072206322D          

 17 18  0  0  1  0            999 V2000
   -0.9966   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C(C=C(C=C2)C(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O5/c1-12(2)10(14)9(13)7-5-6(11(15)16)3-4-8(7)17-12/h3-5,9-10,13-14H,1-2H3,(H,15,16)/t9-,10-/m1/s1

> <INCHI_KEY>
ZZKTVVTWOFEGLU-NXEZZACHSA-N

> <FORMULA>
C12H14O5

> <MOLECULAR_WEIGHT>
238.239

> <EXACT_MASS>
238.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.68052848839256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.6608665686666669

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.71765196225661

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.292413199078434

> <JCHEM_PKA_STRONGEST_BASIC>
-3.677164210966377

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
59.31400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-OCT-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-22         0                                  
HETATM    1  C   UNK     0      -1.860  -3.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.850  -2.043   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   16                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    2   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄O₅

Average Mass

238.2390 Da

Monoisotopic Mass

238.08412 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C=C(C=C2)C(O)=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C12H14O5/c1-12(2)10(14)9(13)7-5-6(11(15)16)3-4-8(7)17-12/h3-5,9-10,13-14H,1-2H3,(H,15,16)/t9-,10-/m1/s1

InChI Key

ZZKTVVTWOFEGLU-NXEZZACHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO, simulated)	Xinyan_8339			2022-10-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO, experimental)	Xinyan_8339			2022-10-07	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, Methanol, simulated)	xinyan_8339@126.com	Not Available	Not Available	2022-10-07	View Spectrum

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

Not Available

Showing NP-Card for Biscogniacid C (NP0331089)

MOL for NP0331089 (Biscogniacid C)

3D MOL for NP0331089 (Biscogniacid C)

3D SDF for NP0331089 (Biscogniacid C)

3D-SDF for NP0331089 (Biscogniacid C)

PDB for NP0331089 (Biscogniacid C)

3D PDB for NP0331089 (Biscogniacid C)

SMILES for NP0331089 (Biscogniacid C)

INCHI for NP0331089 (Biscogniacid C)

Structure for NP0331089 (Biscogniacid C)

3D Structure for NP0331089 (Biscogniacid C)