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Showing NP-Card for Euphylonane D (NP0332085)

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Record Information
Version1.0
Created at2023-11-02 00:02:24 UTC
Updated at2024-09-03 04:17:54 UTC
NP-MRD IDNP0332085
Natural Product DOIhttps://doi.org/10.57994/1213
Secondary Accession NumbersNone
Natural Product Identification
Common NameEuphylonane D
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332085 (Euphylonane D)


  Mrv2104 11022300022D          

 34 37  0  0  1  0            999 V2000
    3.8237   -0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6051   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3863   -2.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493   -1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -0.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6589   -1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -0.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.4147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1861    0.3443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6950    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1496    0.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -0.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0653   -1.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24  2  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  6  0  0  0
 30 28  1  0  0  0  0
 30  3  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
Download

3D MOL for NP0332085 (Euphylonane D)

Download
3D SDF for NP0332085 (Euphylonane D)

  Mrv2104 11022300022D          

 34 37  0  0  1  0            999 V2000
    3.8237   -0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6051   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3863   -2.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493   -1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -0.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6589   -1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -0.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.4147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1861    0.3443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6950    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1496    0.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -0.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0653   -1.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24  2  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  6  0  0  0
 30 28  1  0  0  0  0
 30  3  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332085

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(C)C(C)C)[C@@]3(O)[C@H](O)C(C)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O5/c1-12(2)16(6)23(29)31-22-14(4)11-25-15(5)10-18-19(24(18,7)8)17(21(25)28)9-13(3)20(27)26(22,25)30/h9,11-12,15-20,22,27,30H,10H2,1-8H3/t15-,16?,17+,18-,19+,20-,22+,25+,26+/m1/s1

> <INCHI_KEY>
XLMWNYNVLQTIAD-RRFBWZDOSA-N

> <FORMULA>
C26H38O5

> <MOLECULAR_WEIGHT>
430.585

> <EXACT_MASS>
430.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.50945832192489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl 2,3-dimethylbutanoate

> <JCHEM_LOGP>
3.9896744800000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.120703442273047

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.144147254020142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5328097632544595

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
119.75469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl 2,3-dimethylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332085 (Euphylonane D)
Download
PDB for NP0332085 (Euphylonane D)
HEADER    PROTEIN                                 02-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-NOV-23         0                                  
HETATM    1  O   UNK     0       7.138  -0.404   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.202  -1.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.365  -2.533   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       8.596  -3.458   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       6.710  -3.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.216  -4.475   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.970  -5.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.959  -3.559   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.588  -4.259   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.955  -1.973   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.705  -2.873   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.497  -1.481   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.230  -2.356   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.161  -1.696   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.429  -2.571   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.305  -4.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.820  -1.911   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.087  -2.786   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.944  -0.376   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.286  -0.161   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.554   0.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.347   1.014   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.049   0.468   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.066  -0.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.947   0.643   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.031   1.880   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.487   1.054   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.697   0.055   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       9.613   1.293   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       8.607  -1.483   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       9.455  -2.768   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       9.984  -0.792   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.191  -1.748   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.295   0.015   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4    5   30                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   24                                             
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14                                                            
CONECT   21   12   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   10    2   25                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30   32                                             
CONECT   29   28                                                            
CONECT   30   28    3   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   28   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

Download
3D PDB for NP0332085 (Euphylonane D)
Download
SMILES for NP0332085 (Euphylonane D)
[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(C)C(C)C)[C@@]3(O)[C@H](O)C(C)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C
Download
INCHI for NP0332085 (Euphylonane D)
InChI=1S/C26H38O5/c1-12(2)16(6)23(29)31-22-14(4)11-25-15(5)10-18-19(24(18,7)8)17(21(25)28)9-13(3)20(27)26(22,25)30/h9,11-12,15-20,22,27,30H,10H2,1-8H3/t15-,16?,17+,18-,19+,20-,22+,25+,26+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC26H38O5
Average Mass430.5850 Da
Monoisotopic Mass430.27192 Da
IUPAC Name(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl 2,3-dimethylbutanoate
Traditional Name(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl 2,3-dimethylbutanoate
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(C)C(C)C)[C@@]3(O)[C@H](O)C(C)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C
InChI Identifier
InChI=1S/C26H38O5/c1-12(2)16(6)23(29)31-22-14(4)11-25-15(5)10-18-19(24(18,7)8)17(21(25)28)9-13(3)20(27)26(22,25)30/h9,11-12,15-20,22,27,30H,10H2,1-8H3/t15-,16?,17+,18-,19+,20-,22+,25+,26+/m1/s1
InChI KeyXLMWNYNVLQTIAD-RRFBWZDOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.99ChemAxon
pKa (Strongest Acidic)12.14ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity119.75 m³·mol⁻¹ChemAxon
Polarizability48.51 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available