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Showing NP-Card for Yucalexin P21 (NP0335965)

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Record Information
Version2.0
Created at2024-09-11 04:05:29 UTC
Updated at2024-09-11 04:05:30 UTC
NP-MRD IDNP0335965
Secondary Accession NumbersNone
Natural Product Identification
Common NameYucalexin P21
DescriptionYucalexin P21 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 P21.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335965 (Yucalexin P21)


  Mrv2104 05262306372D          

 22 24  0  0  0  0            999 V2000
    5.4217   -1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20  5  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
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3D MOL for NP0335965 (Yucalexin P21)

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3D SDF for NP0335965 (Yucalexin P21)

  Mrv2104 05262306372D          

 22 24  0  0  0  0            999 V2000
    5.4217   -1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20  5  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C(O)CCC2(C)C3CC(O)C(C)(C=C)C=C3CCC12

> <INCHI_IDENTIFIER>
InChI=1/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3

> <INCHI_KEY>
BXDBZZUQTQKCEI-UHFFFAOYNA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.429466974427875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,6-diol

> <JCHEM_LOGP>
3.413869845999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.61547546869059

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48941401526095

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5056561810677719

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.64859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335965 (Yucalexin P21)
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PDB for NP0335965 (Yucalexin P21)
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      10.121  -3.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.831  -6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.883  -5.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.673  -4.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.673  -2.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.746  -3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.494  -1.183   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    1   19                                                       
CONECT    7    8   13                                                       
CONECT    8    7   15                                                       
CONECT    9   10   16                                                       
CONECT   10    9   20                                                       
CONECT   11   14   17                                                       
CONECT   12   13   19                                                       
CONECT   13    7   12   14                                                  
CONECT   14   11   13   20                                                  
CONECT   15    8   18   20                                                  
CONECT   16    9   18   21                                                  
CONECT   17   11   19   22                                                  
CONECT   18    2    3   15   16                                             
CONECT   19    4    6   12   17                                             
CONECT   20    5   10   14   15                                             
CONECT   21   16                                                            
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

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3D PDB for NP0335965 (Yucalexin P21)
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SMILES for NP0335965 (Yucalexin P21)
CC1(C)C(O)CCC2(C)C3CC(O)C(C)(C=C)C=C3CCC12
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INCHI for NP0335965 (Yucalexin P21)
InChI=1/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3
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SynonymsNot Available
Chemical FormulaC20H32O2
Average Mass304.4740 Da
Monoisotopic Mass304.24023 Da
IUPAC Name7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,6-diol
Traditional Name7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,6-diol
CAS Registry NumberNot Available
SMILES
CC1(C)C(O)CCC2(C)C3CC(O)C(C)(C=C)C=C3CCC12
InChI Identifier
InChI=1/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3
InChI KeyBXDBZZUQTQKCEI-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
  • Pimarane diterpenoid
    • 

  • Diterpenoid
    • 

  • Phenanthrene
    • 

  • Hydrophenanthrene
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP3.41ChemAxon
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity91.65 m³·mol⁻¹ChemAxon
Polarizability36.43 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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