NP-MRD: Showing NP-Card for beta-Santalic acid (NP0335027)

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Record Information

Version

2.0

Created at

2024-09-10 23:33:54 UTC

Updated at

2024-09-10 23:33:54 UTC

NP-MRD ID

NP0335027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-Santalic acid

Description

Beta-Santalic acid is also known as b-santalate. Based on a literature review very few articles have been published on beta-Santalic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302062D          

 17 18  0  0  0  0            999 V2000
    0.4791    1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    2.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -1.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C\CCC1(C)C2CCC(C2)C1=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5-

> <INCHI_KEY>
PMCPDNGTLRPFQQ-YHYXMXQVNA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.370785403547394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enoic acid

> <JCHEM_LOGP>
3.7110019906666674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8628744428735144

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
69.1696

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.894   3.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.134   2.548   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.098   3.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.410   5.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.894   4.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.757   1.171   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.757  -0.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.997  -1.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.860  -2.823   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.098  -3.649   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.894  -2.685   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.481  -3.512   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.481  -5.027   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.860   3.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.344   3.512   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.481   1.996   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.446   0.757   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4   15                                                  
CONECT    6    7   16                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    9   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    5   14   16                                                  
CONECT   16    2    6   15   17                                             
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

View in JSmol

Synonyms

Value	Source
b-Santalate	Generator
b-Santalic acid	Generator
beta-Santalate	Generator
Β-santalate	Generator
Β-santalic acid	Generator

Chemical Formula

C₁₅H₂₂O₂

Average Mass

234.3390 Da

Monoisotopic Mass

234.16198 Da

IUPAC Name

(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enoic acid

Traditional Name

(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enoic acid

CAS Registry Number

Not Available

SMILES

C\C(=C\CCC1(C)C2CCC(C2)C1=C)C(O)=O

InChI Identifier

InChI=1/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5-

InChI Key

PMCPDNGTLRPFQQ-YHYXMXQVNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

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
logP	3.71	ChemAxon
pKa (Strongest Acidic)	4.86	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	4	ChemAxon
Refractivity	69.17 m³·mol⁻¹	ChemAxon
Polarizability	27.37 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for beta-Santalic acid (NP0335027)

MOL for NP0335027 (beta-Santalic acid)

3D MOL for NP0335027 (beta-Santalic acid)

3D SDF for NP0335027 (beta-Santalic acid)

3D-SDF for NP0335027 (beta-Santalic acid)

PDB for NP0335027 (beta-Santalic acid)

3D PDB for NP0335027 (beta-Santalic acid)

SMILES for NP0335027 (beta-Santalic acid)

INCHI for NP0335027 (beta-Santalic acid)

Structure for NP0335027 (beta-Santalic acid)

3D Structure for NP0335027 (beta-Santalic acid)