NP-MRD: Showing NP-Card for Euphylonane D (NP0332085)

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Record Information

Version

1.0

Created at

2023-11-02 00:02:24 UTC

Updated at

2024-04-19 09:27:04 UTC

NP-MRD ID

NP0332085

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Euphylonane D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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


  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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₅

Average Mass

430.5850 Da

Monoisotopic Mass

430.27192 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 Number

Not 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 Key

XLMWNYNVLQTIAD-RRFBWZDOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

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	3.99	ChemAxon
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.75 m³·mol⁻¹	ChemAxon
Polarizability	48.51 Å³	ChemAxon
Number of Rings	4	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 Euphylonane D (NP0332085)

MOL for NP0332085 (Euphylonane D)

3D MOL for NP0332085 (Euphylonane D)

3D SDF for NP0332085 (Euphylonane D)

3D-SDF for NP0332085 (Euphylonane D)

PDB for NP0332085 (Euphylonane D)

3D PDB for NP0332085 (Euphylonane D)

SMILES for NP0332085 (Euphylonane D)

INCHI for NP0332085 (Euphylonane D)

Structure for NP0332085 (Euphylonane D)

3D Structure for NP0332085 (Euphylonane D)