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Showing NP-Card for Yucalexin A19 (NP0336088)

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Record Information
Version2.0
Created at2024-09-11 04:41:09 UTC
Updated at2024-09-11 04:41:09 UTC
NP-MRD IDNP0336088
Secondary Accession NumbersNone
Natural Product Identification
Common NameYucalexin A19
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336088 (Yucalexin A19)


  Mrv2104 05262307132D          

 23 26  0  0  0  0            999 V2000
    5.3798   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    1.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067    1.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    2.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030    0.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    0.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  2  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
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3D MOL for NP0336088 (Yucalexin A19)

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3D SDF for NP0336088 (Yucalexin A19)

  Mrv2104 05262307132D          

 23 26  0  0  0  0            999 V2000
    5.3798   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    1.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067    1.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    2.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030    0.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    0.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  2  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C(O)C(=O)CC2(C)C1CCC13CC(C)(O)C(CC21)C=C3

> <INCHI_IDENTIFIER>
InChI=1/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3

> <INCHI_KEY>
JHXMMAKVDKZILM-UHFFFAOYNA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.958664856290106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-7-one

> <JCHEM_LOGP>
2.3922789086666674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.74868775011749

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.974920595445631

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7217239532972829

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.64719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336088 (Yucalexin A19)
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PDB for NP0336088 (Yucalexin A19)
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      10.042  -1.417   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.784  -0.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.314   2.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.815   2.975   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.678   2.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.117  -1.202   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.423   0.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.578  -1.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.427   2.968   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.888   2.801   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.546   0.435   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.746   3.302   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.428   2.757   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.813   0.135   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.388   1.449   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.160   1.403   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.352   0.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.081   1.489   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.944   1.927   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.475  -0.089   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.235   4.069   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.699   1.359   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.676   1.054   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5    7   12                                                       
CONECT    6    8   14                                                       
CONECT    7    5   20                                                       
CONECT    8    6   20                                                       
CONECT    9   12   15                                                       
CONECT   10   13   18                                                       
CONECT   11   19   20                                                       
CONECT   12    5    9   19                                                  
CONECT   13   10   16   21                                                  
CONECT   14    6   17   18                                                  
CONECT   15    9   18   20                                                  
CONECT   16   13   17   22                                                  
CONECT   17    1    2   14   16                                             
CONECT   18    3   10   14   15                                             
CONECT   19    4   11   12   23                                             
CONECT   20    7    8   11   15                                             
CONECT   21   13                                                            
CONECT   22   16                                                            
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

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3D PDB for NP0336088 (Yucalexin A19)
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SMILES for NP0336088 (Yucalexin A19)
CC1(C)C(O)C(=O)CC2(C)C1CCC13CC(C)(O)C(CC21)C=C3
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INCHI for NP0336088 (Yucalexin A19)
InChI=1/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H30O3
Average Mass318.4570 Da
Monoisotopic Mass318.21949 Da
IUPAC Name6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-7-one
Traditional Name6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-7-one
CAS Registry NumberNot Available
SMILES
CC1(C)C(O)C(=O)CC2(C)C1CCC13CC(C)(O)C(CC21)C=C3
InChI Identifier
InChI=1/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3
InChI KeyJHXMMAKVDKZILM-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
logP2.39ChemAxon
pKa (Strongest Acidic)12.97ChemAxon
pKa (Strongest Basic)-0.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity90.65 m³·mol⁻¹ChemAxon
Polarizability35.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available