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Showing NP-Card for Yucalexin B16 (NP0337718)

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Record Information
Version2.0
Created at2024-09-11 12:04:57 UTC
Updated at2024-09-11 12:04:58 UTC
NP-MRD IDNP0337718
Secondary Accession NumbersNone
Natural Product Identification
Common NameYucalexin B16
DescriptionYucalexin B16 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Yucalexin B16.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337718 (Yucalexin B16)


  Mrv2104 05262314372D          

 22 25  0  0  0  0            999 V2000
    4.5690    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
M  END
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3D MOL for NP0337718 (Yucalexin B16)

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3D SDF for NP0337718 (Yucalexin B16)

  Mrv2104 05262314372D          

 22 25  0  0  0  0            999 V2000
    4.5690    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3

> <INCHI_KEY>
ZUZSPZMYVHKHKO-UHFFFAOYNA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.442

> <EXACT_MASS>
300.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.768247524329134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene-6,12-dione

> <JCHEM_LOGP>
4.280323620666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.209538470183474

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
88.29839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene-6,12-dione

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337718 (Yucalexin B16)
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PDB for NP0337718 (Yucalexin B16)
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       8.529   4.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.402   3.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.274  -0.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.576  -0.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.566   3.838   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   0.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.086   0.044   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.037   3.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.731   1.527   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.846   2.718   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.190  -0.682   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.521   1.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.572   2.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.543   0.902   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.096   1.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.637  -1.052   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.083   2.958   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.513   0.113   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.073   1.205   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.401   2.087   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.607   2.094   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.205  -2.530   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5    8   13                                                       
CONECT    6    7   15                                                       
CONECT    7    6   19                                                       
CONECT    8    5   20                                                       
CONECT    9   10   18                                                       
CONECT   10    9   20                                                       
CONECT   11   14   16                                                       
CONECT   12   18   20                                                       
CONECT   13    5   17   19                                                  
CONECT   14   11   19   20                                                  
CONECT   15    6   17   21                                                  
CONECT   16   11   18   22                                                  
CONECT   17    1    2   13   15                                             
CONECT   18    3    9   12   16                                             
CONECT   19    4    7   13   14                                             
CONECT   20    8   10   12   14                                             
CONECT   21   15                                                            
CONECT   22   16                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

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3D PDB for NP0337718 (Yucalexin B16)
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SMILES for NP0337718 (Yucalexin B16)
CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2
Download
INCHI for NP0337718 (Yucalexin B16)
InChI=1/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3
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SynonymsNot Available
Chemical FormulaC20H28O2
Average Mass300.4420 Da
Monoisotopic Mass300.20893 Da
IUPAC Name5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene-6,12-dione
Traditional Name5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene-6,12-dione
CAS Registry NumberNot Available
SMILES
CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2
InChI Identifier
InChI=1/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3
InChI KeyZUZSPZMYVHKHKO-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentDiterpenoids  
Alternative Parents
Substituents
  • Diterpenoid
    • 

  • Beyerane diterpenoid
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP4.28ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity88.3 m³·mol⁻¹ChemAxon
Polarizability34.77 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 References