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Showing NP-Card for Yucalexin P15 (NP0336041)

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Record Information
Version2.0
Created at2024-09-11 04:27:51 UTC
Updated at2024-09-11 04:27:51 UTC
NP-MRD IDNP0336041
Secondary Accession NumbersNone
Natural Product Identification
Common NameYucalexin P15
DescriptionYucalexin P15 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 P15.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336041 (Yucalexin P15)


  Mrv2104 05262307002D          

 24 26  0  0  0  0            999 V2000
   -8.4268  -11.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1413  -11.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1413  -12.6697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4268  -13.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123  -12.6697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7123  -11.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9979  -11.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979  -13.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834  -12.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834  -11.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979  -10.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689  -11.4321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5689  -10.6071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8557  -11.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8557  -13.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4268  -13.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1413  -13.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123  -11.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834   -9.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -9.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545  -11.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544  -11.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  6  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  6 19  1  6  0  0  0
 11 20  2  0  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 14 23  1  1  0  0  0
 13 24  1  1  0  0  0
M  END
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3D MOL for NP0336041 (Yucalexin P15)

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3D SDF for NP0336041 (Yucalexin P15)

  Mrv2104 05262307002D          

 24 26  0  0  0  0            999 V2000
   -8.4268  -11.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1413  -11.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1413  -12.6697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4268  -13.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123  -12.6697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7123  -11.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9979  -11.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979  -13.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834  -12.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834  -11.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979  -10.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689  -11.4321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5689  -10.6071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8557  -11.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8557  -13.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4268  -13.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1413  -13.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123  -11.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834   -9.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -9.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545  -11.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544  -11.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  6  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  6 19  1  6  0  0  0
 11 20  2  0  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 14 23  1  1  0  0  0
 13 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0336041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC=C1[C@H](O)[C@@](C)(C=C)C(=O)C=C21

> <INCHI_IDENTIFIER>
InChI=1/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16+,17-,19+,20+/s2

> <INCHI_KEY>
WNHOOXVMGONUHL-GCGZLWQCNA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85792524753581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4aR,7R,8S,10aS)-7-ethenyl-2,8-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,6,7,8,10,10a-decahydrophenanthrene-3,6-dione

> <JCHEM_LOGP>
2.1930944906666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.901631598927857

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.918844112189905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.303069983797345

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
93.47859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,7R,8S,10aS)-7-ethenyl-2,8-dihydroxy-1,1,4a,7-tetramethyl-4,8,10,10a-tetrahydro-2H-phenanthrene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336041 (Yucalexin P15)
Download
PDB for NP0336041 (Yucalexin P15)
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     -15.730 -21.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.064 -22.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.064 -23.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.730 -24.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.396 -23.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.396 -22.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.063 -21.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.063 -24.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.729 -23.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.729 -22.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.729 -19.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.063 -19.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.395 -21.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.395 -19.800   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -18.397 -21.340   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -18.397 -24.420   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -15.730 -25.960   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.064 -25.190   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.396 -20.570   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.729 -17.490   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.062 -19.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.062 -17.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.062 -20.570   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.062 -22.110   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   17   18                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   19                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   12   14   20                                                  
CONECT   12    7   11                                                       
CONECT   13   10   14   24                                                  
CONECT   14   13   11   21   23                                             
CONECT   15    2                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    6                                                            
CONECT   20   11                                                            
CONECT   21   14   22                                                       
CONECT   22   21                                                            
CONECT   23   14                                                            
CONECT   24   13                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

Download
3D PDB for NP0336041 (Yucalexin P15)
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SMILES for NP0336041 (Yucalexin P15)
CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC=C1[C@H](O)[C@@](C)(C=C)C(=O)C=C21
Download
INCHI for NP0336041 (Yucalexin P15)
InChI=1/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16+,17-,19+,20+/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H26O4
Average Mass330.4240 Da
Monoisotopic Mass330.18311 Da
IUPAC Name(2S,4aR,7R,8S,10aS)-7-ethenyl-2,8-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,6,7,8,10,10a-decahydrophenanthrene-3,6-dione
Traditional Name(2S,4aR,7R,8S,10aS)-7-ethenyl-2,8-dihydroxy-1,1,4a,7-tetramethyl-4,8,10,10a-tetrahydro-2H-phenanthrene-3,6-dione
CAS Registry NumberNot Available
SMILES
CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC=C1[C@H](O)[C@@](C)(C=C)C(=O)C=C21
InChI Identifier
InChI=1/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16+,17-,19+,20+/s2
InChI KeyWNHOOXVMGONUHL-GCGZLWQCNA-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
    • 

  • Pimarane diterpenoid
    • 

  • Phenanthrene
    • 

  • Hydrophenanthrene
    • 

  • Cyclohexenone
    • 

  • Cyclic alcohol
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen 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
logP2.19ChemAxon
pKa (Strongest Acidic)12.92ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity93.48 m³·mol⁻¹ChemAxon
Polarizability35.86 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 References