Np mrd loader

Showing NP-Card for Santalyl phenylacetate (NP0334900)

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Record Information
Version2.0
Created at2024-09-10 22:59:43 UTC
Updated at2024-09-10 22:59:44 UTC
NP-MRD IDNP0334900
Secondary Accession NumbersNone
Natural Product Identification
Common NameSantalyl phenylacetate
Description Based on a literature review very few articles have been published on Santalyl phenylacetate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334900 (Santalyl phenylacetate)


  Mrv2104 05262301312D          

 25 27  0  0  0  0            999 V2000
    0.4764    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -0.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    2.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -2.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -2.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -3.0437    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 14  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 15  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
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
Download

3D MOL for NP0334900 (Santalyl phenylacetate)

Download
3D SDF for NP0334900 (Santalyl phenylacetate)

  Mrv2104 05262301312D          

 25 27  0  0  0  0            999 V2000
    0.4764    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -0.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    2.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -2.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -2.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -3.0437    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 14  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 15  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
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3/b17-8-

> <INCHI_KEY>
FIZFZQIBGCHOJY-IUXPMGMMNA-N

> <FORMULA>
C23H30O2

> <MOLECULAR_WEIGHT>
338.491

> <EXACT_MASS>
338.224580206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08190216556665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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-en-1-yl 2-phenylacetate

> <JCHEM_LOGP>
5.514003465

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.097414071946646

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
103.10050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0334900 (Santalyl phenylacetate)
Download
PDB for NP0334900 (Santalyl phenylacetate)
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       0.889   4.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.889   6.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.455   6.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.167   4.936   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.171   3.797   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.819   2.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.819   0.809   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.101  -0.188   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.958  -1.756   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.534  -2.468   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.889  -1.614   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.240  -2.610   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.958   5.078   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.392   4.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.462   3.227   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.459   1.946   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.064  -2.292   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.240  -1.614   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.064  -3.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.889  -4.326   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.286  -3.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.459  -4.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.459  -5.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.286  -6.360   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.889  -5.682   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4   15                                                  
CONECT    6    7   15                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   17                                                       
CONECT   12    9                                                            
CONECT   13   14                                                            
CONECT   14    2   13   15                                                  
CONECT   15    5    6   14   16                                             
CONECT   16   15                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   20   24                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

Download
3D PDB for NP0334900 (Santalyl phenylacetate)
Download
SMILES for NP0334900 (Santalyl phenylacetate)
C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CCC(C2)C1=C
Download
INCHI for NP0334900 (Santalyl phenylacetate)
InChI=1/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3/b17-8-
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View in JSmol
Synonyms
ValueSource
Santalyl phenylacetic acidGenerator
Chemical FormulaC23H30O2
Average Mass338.4910 Da
Monoisotopic Mass338.22458 Da
IUPAC Name(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate
Traditional Name(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate
CAS Registry NumberNot Available
SMILES
C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CCC(C2)C1=C
InChI Identifier
InChI=1/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3/b17-8-
InChI KeyFIZFZQIBGCHOJY-IUXPMGMMNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.51ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity103.1 m³·mol⁻¹ChemAxon
Polarizability40.08 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References