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Showing NP-Card for Yucalexin P8 (NP0335147)

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Record Information
Version2.0
Created at2024-09-11 00:07:36 UTC
Updated at2024-09-11 00:07:36 UTC
NP-MRD IDNP0335147
Secondary Accession NumbersNone
Natural Product Identification
Common NameYucalexin P8
DescriptionYucalexin P8 belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review very few articles have been published on Yucalexin P8.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335147 (Yucalexin P8)


  Mrv2104 05262302392D          

 24 27  0  0  0  0            999 V2000
   -0.1631   -1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -0.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    1.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.8570    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
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  2  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
Download

3D MOL for NP0335147 (Yucalexin P8)

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3D SDF for NP0335147 (Yucalexin P8)

  Mrv2104 05262302392D          

 24 27  0  0  0  0            999 V2000
   -0.1631   -1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -0.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    1.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.8570    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
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  2  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C(O)C(=O)CC2(C)C1CCC13OC1C(C)(C=C)C(=O)C=C23

> <INCHI_IDENTIFIER>
InChI=1/C20H26O4/c1-6-18(4)14(22)9-13-19(5)10-11(21)15(23)17(2,3)12(19)7-8-20(13)16(18)24-20/h6,9,12,15-16,23H,1,7-8,10H2,2-5H3

> <INCHI_KEY>
OYQREFBZDOJEAT-UHFFFAOYNA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85379835988154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-1H,2H,3H,4H,4aH,6H,7H,7aH,9H,10H,10aH-phenanthro[1,10a-b]oxirene-3,6-dione

> <JCHEM_LOGP>
2.7569852393333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.973905447106485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6850137448531

> <JCHEM_POLAR_SURFACE_AREA>
66.9

> <JCHEM_REFRACTIVITY>
90.49259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2H,4H,7aH,9H,10H,10aH-phenanthro[1,10a-b]oxirene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335147 (Yucalexin P8)
Download
PDB for NP0335147 (Yucalexin P8)
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      -0.304  -1.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.508   3.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.463   3.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.568  -2.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.385  -1.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.857  -0.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.667   2.706   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.230   2.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.948  -1.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.823  -0.751   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.260  -0.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.865   1.738   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.188  -0.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.511  -2.411   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.499   1.323   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.553   0.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.302   2.291   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.314  -1.443   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.625   0.217   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.990   0.632   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.458  -1.166   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.272  -3.932   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.937   1.876   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.793   1.600   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6    1   18                                                       
CONECT    7    8   12                                                       
CONECT    8    7   20                                                       
CONECT    9   13   14                                                       
CONECT   10   11   19                                                       
CONECT   11   10   15   21                                                  
CONECT   12    7   17   19                                                  
CONECT   13    9   19   20                                                  
CONECT   14    9   18   22                                                  
CONECT   15   11   17   23                                                  
CONECT   16   18   20   24                                                  
CONECT   17    2    3   12   15                                             
CONECT   18    4    6   14   16                                             
CONECT   19    5   10   12   13                                             
CONECT   20    8   13   16   24                                             
CONECT   21   11                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

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3D PDB for NP0335147 (Yucalexin P8)
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SMILES for NP0335147 (Yucalexin P8)
CC1(C)C(O)C(=O)CC2(C)C1CCC13OC1C(C)(C=C)C(=O)C=C23
Download
INCHI for NP0335147 (Yucalexin P8)
InChI=1/C20H26O4/c1-6-18(4)14(22)9-13-19(5)10-11(21)15(23)17(2,3)12(19)7-8-20(13)16(18)24-20/h6,9,12,15-16,23H,1,7-8,10H2,2-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H26O4
Average Mass330.4240 Da
Monoisotopic Mass330.18311 Da
IUPAC Name7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-1H,2H,3H,4H,4aH,6H,7H,7aH,9H,10H,10aH-phenanthro[1,10a-b]oxirene-3,6-dione
Traditional Name7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2H,4H,7aH,9H,10H,10aH-phenanthro[1,10a-b]oxirene-3,6-dione
CAS Registry NumberNot Available
SMILES
CC1(C)C(O)C(=O)CC2(C)C1CCC13OC1C(C)(C=C)C(=O)C=C23
InChI Identifier
InChI=1/C20H26O4/c1-6-18(4)14(22)9-13-19(5)10-11(21)15(23)17(2,3)12(19)7-8-20(13)16(18)24-20/h6,9,12,15-16,23H,1,7-8,10H2,2-5H3
InChI KeyOYQREFBZDOJEAT-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 cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentCyclohexenones  
Alternative Parents
Substituents
  • Cyclohexenone
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.76ChemAxon
pKa (Strongest Acidic)12.97ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.9 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity90.49 m³·mol⁻¹ChemAxon
Polarizability35.85 ųChemAxon
Number of Rings4ChemAxon
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