Np mrd loader

Showing NP-Card for 12-Methoxy-8,11,13-abietatrien-20,11-olide (NP0335359)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 01:14:39 UTC
Updated at2024-09-11 01:14:39 UTC
NP-MRD IDNP0335359
Secondary Accession NumbersNone
Natural Product Identification
Common Name12-Methoxy-8,11,13-abietatrien-20,11-olide
Description Based on a literature review very few articles have been published on 12-Methoxy-8,11,13-abietatrien-20,11-olide.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335359 (12-Methoxy-8,11,13-abietatrien-20,11-olide)


  Mrv2104 05262303462D          

 24 27  0  0  0  0            999 V2000
    4.5375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  2  0  0  0  0
 23  5  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
Download

3D MOL for NP0335359 (12-Methoxy-8,11,13-abietatrien-20,11-olide)

Download
3D SDF for NP0335359 (12-Methoxy-8,11,13-abietatrien-20,11-olide)

  Mrv2104 05262303462D          

 24 27  0  0  0  0            999 V2000
    4.5375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  2  0  0  0  0
 23  5  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=C2CCC3C4C(CCC3(C)C)C(=O)OC1=C24)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C21H28O3/c1-11(2)14-10-12-6-7-15-17-13(8-9-21(15,3)4)20(22)24-19(16(12)17)18(14)23-5/h10-11,13,15,17H,6-9H2,1-5H3

> <INCHI_KEY>
NRKDGGOZWKDHMW-UHFFFAOYNA-N

> <FORMULA>
C21H28O3

> <MOLECULAR_WEIGHT>
328.452

> <EXACT_MASS>
328.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.25192014809812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-methoxy-7,7-dimethyl-13-(propan-2-yl)-2-oxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),11,13-trien-3-one

> <JCHEM_LOGP>
5.152704945333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894214499725682

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
94.44349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13-isopropyl-14-methoxy-7,7-dimethyl-2-oxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),11,13-trien-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335359 (12-Methoxy-8,11,13-abietatrien-20,11-olide)
Download
PDB for NP0335359 (12-Methoxy-8,11,13-abietatrien-20,11-olide)
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       8.470  -0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.217  -3.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.503  -4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080  -4.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540  -4.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.390  -2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.700  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.770  -0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.160  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.390  -0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.540   1.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.770   2.461   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.160   1.127   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.080   1.127   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5   23                                                            
CONECT    6    7   12                                                       
CONECT    7    6   15                                                       
CONECT    8    9   13                                                       
CONECT    9    8   21                                                       
CONECT   10   12   14                                                       
CONECT   11    1    2   14                                                  
CONECT   12    6   10   16                                                  
CONECT   13    8   17   20                                                  
CONECT   14   10   11   18                                                  
CONECT   15    7   17   21                                                  
CONECT   16   12   17   19                                                  
CONECT   17   13   15   16                                                  
CONECT   18   14   19   23                                                  
CONECT   19   16   18   24                                                  
CONECT   20   13   22   24                                                  
CONECT   21    3    4    9   15                                             
CONECT   22   20                                                            
CONECT   23    5   18                                                       
CONECT   24   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

Download
3D PDB for NP0335359 (12-Methoxy-8,11,13-abietatrien-20,11-olide)
Download
SMILES for NP0335359 (12-Methoxy-8,11,13-abietatrien-20,11-olide)
COC1=C(C=C2CCC3C4C(CCC3(C)C)C(=O)OC1=C24)C(C)C
Download
INCHI for NP0335359 (12-Methoxy-8,11,13-abietatrien-20,11-olide)
InChI=1/C21H28O3/c1-11(2)14-10-12-6-7-15-17-13(8-9-21(15,3)4)20(22)24-19(16(12)17)18(14)23-5/h10-11,13,15,17H,6-9H2,1-5H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC21H28O3
Average Mass328.4520 Da
Monoisotopic Mass328.20384 Da
IUPAC Name14-methoxy-7,7-dimethyl-13-(propan-2-yl)-2-oxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),11,13-trien-3-one
Traditional Name13-isopropyl-14-methoxy-7,7-dimethyl-2-oxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),11,13-trien-3-one
CAS Registry NumberNot Available
SMILES
COC1=C(C=C2CCC3C4C(CCC3(C)C)C(=O)OC1=C24)C(C)C
InChI Identifier
InChI=1/C21H28O3/c1-11(2)14-10-12-6-7-15-17-13(8-9-21(15,3)4)20(22)24-19(16(12)17)18(14)23-5/h10-11,13,15,17H,6-9H2,1-5H3
InChI KeyNRKDGGOZWKDHMW-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
logP5.15ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity94.44 m³·mol⁻¹ChemAxon
Polarizability38.25 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 ReferencesNot Available