NP-MRD: Showing NP-Card for eka-Nortricyclosantalic acid (NP0064802)

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Record Information

Version

2.0

Created at

2022-04-28 09:05:10 UTC

Updated at

2022-04-28 09:05:10 UTC

NP-MRD ID

NP0064802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eka-Nortricyclosantalic acid

Description

eka-Nortricyclosantalic acid is found in Santalum album .

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.7282   -0.5936   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   -0.0429    0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0886    1.1055    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.9706    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    1.5581    2.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    3.3563    1.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434   -1.1807    1.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0943   -2.1722   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -1.2831   -1.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7727   -0.4831   -0.3532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5339   -0.9827    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    0.1810   -0.7427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4013    1.1820   -1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -1.2731    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    0.2778   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.9477   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    0.7102    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    1.7300    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    3.7498    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -1.5681    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -2.9835    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -2.5357   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -1.5212   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -0.1772   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -2.0267    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -0.3846    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    1.0714   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    2.1994   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    1.0641   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  6
 12  9  1  0
  9  8  1  0
  8  7  1  0
  7 11  1  0
 11 10  1  0
  7  2  1  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  6  1  0
  4  5  2  0
 10 12  1  0
  2 12  1  0
 10  9  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
  9 23  1  6
  8 21  1  0
  8 22  1  0
  7 20  1  1
 11 25  1  0
 11 26  1  0
 10 24  1  6
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
M  END


  Mrv1652304282211052D          

 13 15  0  0  1  0            999 V2000
   -0.5068    0.9952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5039    0.0188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9808    0.5433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0552    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.5157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3505    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.1941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9673   -0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -2.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.6868    0.0000 C   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
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  6  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0064802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12[C@H]3C[C@H](C[C@@H]13)[C@]2(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-10(5-9(12)13)6-3-7-8(4-6)11(7,10)2/h6-8H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8-,10-,11+/m0/s1

> <INCHI_KEY>
LDSSHHGVKDZTIX-IHFUKEFASA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.247

> <EXACT_MASS>
180.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.71196168000309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2R,3S,4r,6S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]acetic acid

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.5657708113333326

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.713796946496545

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.1582

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S,4r,6S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.946   1.858   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.941   0.035   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.831   1.014   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.103   1.653   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.305   0.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.654   2.352   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.575  -0.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.806  -1.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.397  -1.892   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.633  -2.811   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.455  -4.341   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.046  -2.200   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.739  -1.282   0.000  0.00  0.00           C+0
CONECT    1    2    3    6                                                  
CONECT    2    1    3    7   13                                             
CONECT    3    2    1    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₆O₂

Average Mass

180.2470 Da

Monoisotopic Mass

180.11503 Da

IUPAC Name

2-[(1R,2R,3S,4r,6S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]acetic acid

Traditional Name

[(1R,2R,3S,4r,6S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

C[C@]12[C@H]3C[C@H](C[C@@H]13)[C@]2(C)CC(O)=O

InChI Identifier

InChI=1S/C11H16O2/c1-10(5-9(12)13)6-3-7-8(4-6)11(7,10)2/h6-8H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8-,10-,11+/m0/s1

InChI Key

LDSSHHGVKDZTIX-IHFUKEFASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Santalum album	Plant	KNApSAcK

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
logP	2.03	ALOGPS
logP	1.57	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.16 m³·mol⁻¹	ChemAxon
Polarizability	19.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for eka-Nortricyclosantalic acid (NP0064802)

MOL for NP0064802 (eka-Nortricyclosantalic acid)

3D MOL for NP0064802 (eka-Nortricyclosantalic acid)

3D SDF for NP0064802 (eka-Nortricyclosantalic acid)

3D-SDF for NP0064802 (eka-Nortricyclosantalic acid)

PDB for NP0064802 (eka-Nortricyclosantalic acid)

3D PDB for NP0064802 (eka-Nortricyclosantalic acid)

SMILES for NP0064802 (eka-Nortricyclosantalic acid)

INCHI for NP0064802 (eka-Nortricyclosantalic acid)

Structure for NP0064802 (eka-Nortricyclosantalic acid)

3D Structure for NP0064802 (eka-Nortricyclosantalic acid)