NP-MRD: Showing NP-Card for Yucalexin P15 (NP0336041)

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Record Information

Version

2.0

Created at

2024-09-11 04:27:51 UTC

Updated at

2024-09-11 04:27:51 UTC

NP-MRD ID

NP0336041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Yucalexin P15

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₄

Average Mass

330.4240 Da

Monoisotopic Mass

330.18311 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 Number

Not 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 Key

WNHOOXVMGONUHL-GCGZLWQCNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.19	ChemAxon
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.48 m³·mol⁻¹	ChemAxon
Polarizability	35.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Yucalexin P15 (NP0336041)

MOL for NP0336041 (Yucalexin P15)

3D MOL for NP0336041 (Yucalexin P15)

3D SDF for NP0336041 (Yucalexin P15)

3D-SDF for NP0336041 (Yucalexin P15)

PDB for NP0336041 (Yucalexin P15)

3D PDB for NP0336041 (Yucalexin P15)

SMILES for NP0336041 (Yucalexin P15)

INCHI for NP0336041 (Yucalexin P15)

Structure for NP0336041 (Yucalexin P15)

3D Structure for NP0336041 (Yucalexin P15)