Np mrd loader

Showing NP-Card for taxa-4(20),11-dien-5-α-yl acetate (NP0339947)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-12 00:23:32 UTC
Updated at2024-09-12 00:23:33 UTC
NP-MRD IDNP0339947
Secondary Accession NumbersNone
Natural Product Identification
Common Nametaxa-4(20),11-dien-5-α-yl acetate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339947 (taxa-4(20),11-dien-5-α-yl acetate)


  Mrv2104 05272302552D          

 24 26  0  0  0  0            999 V2000
   -0.3504    0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -1.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861   -2.4953    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 18  1  0  0  0  0
  7 13  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
Download

3D MOL for NP0339947 (taxa-4(20),11-dien-5-α-yl acetate)

Download
3D SDF for NP0339947 (taxa-4(20),11-dien-5-α-yl acetate)

  Mrv2104 05272302552D          

 24 26  0  0  0  0            999 V2000
   -0.3504    0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -1.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861   -2.4953    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 18  1  0  0  0  0
  7 13  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CCC2(C)CCC3=C(C)CCC(CC2C1=C)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3

> <INCHI_KEY>
APIZAZFFQBVSJA-UHFFFAOYNA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.512

> <EXACT_MASS>
330.255880335

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20628863294803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate

> <JCHEM_LOGP>
4.985462650333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013853189373582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
98.8249

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0339947 (taxa-4(20),11-dien-5-α-yl acetate)
Download
PDB for NP0339947 (taxa-4(20),11-dien-5-α-yl acetate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.654   1.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.382   0.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.174  -0.975   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.974  -2.087   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.593  -1.781   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.217  -1.995   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.576  -1.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.744  -2.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.459  -3.654   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.198  -1.631   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.483  -0.118   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.315   0.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.861   0.376   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.324   1.845   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.943   1.654   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.347   1.842   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.974   0.948   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.378  -0.395   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.484   0.676   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.838  -0.885   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.366  -2.635   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.081  -4.148   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.249  -5.152   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.627  -4.658   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15    7                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    2   18                                                  
CONECT   18   17   19   20    5                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   10   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

Download
3D PDB for NP0339947 (taxa-4(20),11-dien-5-α-yl acetate)
Download
SMILES for NP0339947 (taxa-4(20),11-dien-5-α-yl acetate)
CC(=O)OC1CCC2(C)CCC3=C(C)CCC(CC2C1=C)C3(C)C
Download
INCHI for NP0339947 (taxa-4(20),11-dien-5-α-yl acetate)
InChI=1/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC22H34O2
Average Mass330.5120 Da
Monoisotopic Mass330.25588 Da
IUPAC Name8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate
Traditional Name8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1CCC2(C)CCC3=C(C)CCC(CC2C1=C)C3(C)C
InChI Identifier
InChI=1/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3
InChI KeyAPIZAZFFQBVSJA-UHFFFAOYNA-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
logP4.99ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity98.82 m³·mol⁻¹ChemAxon
Polarizability39.21 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available