NP-MRD: Showing NP-Card for pullenvalene E (NP0341917)

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Record Information

Version

2.0

Created at

2024-10-25 02:45:16 UTC

Updated at

2024-10-31 23:35:06 UTC

NP-MRD ID

NP0341917

Natural Product DOI

https://doi.org/10.57994/3407

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pullenvalene E

Description

Based on a literature review very few articles have been published on pullenvalene E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01222302562D          

 66 71  0  0  1  0            999 V2000
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M  END


  Mrv2104 01222302562D          

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M  END
> <DATABASE_ID>
NP0341917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC3=C(CC[C@]3(C)[C@@H](C)CC[C@H]3O[C@@H](CC[C@]3(C)O[C@H]3O[C@H](COC)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C(C)(C)O)[C@]1(C)CC[C@@H](O[C@H]1O[C@H](COC)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C48H82N2O15/c1-25(13-15-35-48(10,22-19-32(62-35)44(4,5)57)65-43-37(50-27(3)52)41(56)39(54)31(61-43)24-59-12)46(8)20-17-29-28(46)14-16-34-47(29,9)21-18-33(45(6,7)64-34)63-42-36(49-26(2)51)40(55)38(53)30(60-42)23-58-11/h25,30-43,53-57H,13-24H2,1-12H3,(H,49,51)(H,50,52)/t25-,30+,31+,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,46+,47-,48-/m0/s1

> <INCHI_KEY>
LVUBXJIYWURFSS-QBTJEMTESA-N

> <FORMULA>
C48H82N2O15

> <MOLECULAR_WEIGHT>
927.183

> <EXACT_MASS>
926.571519948

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.83700184200228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(3R,5aS,8R,10bS)-8-[(2S)-4-[(2R,3S,6S)-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}-6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]butan-2-yl]-4,4,8,10b-tetramethyl-1H,2H,3H,4H,5aH,6H,7H,8H,9H,10H,10bH-indeno[5,4-b]oxepin-3-yl]oxy}-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

> <JCHEM_LOGP>
1.5756633623333314

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.580884184261903

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.144720282327535

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5729463730533013

> <JCHEM_POLAR_SURFACE_AREA>
233.18999999999997

> <JCHEM_REFRACTIVITY>
236.68290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(3R,5aS,8R,10bS)-8-[(2S)-4-[(2R,3S,6S)-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}-6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]butan-2-yl]-4,4,8,10b-tetramethyl-1H,2H,3H,5aH,6H,7H,9H,10H-indeno[5,4-b]oxepin-3-yl]oxy}-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JAN-23         0                                  
HETATM    1  C   UNK     0      12.147   4.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.652   5.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.343   6.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.626   3.633   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.003   2.942   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.093   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.469   0.714   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      14.755   1.560   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      16.132   0.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.222  -0.668   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.418   1.716   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.559  -0.823   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.935  -1.514   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.272  -1.670   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.362  -3.207   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.896  -0.979   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.609  -1.826   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.699  -3.363   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.413  -4.209   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.806   0.558   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.407   2.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.911   3.060   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.266   4.458   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.474   3.138   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.957   5.835   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.110   7.121   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.573   7.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.882   5.655   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.729   4.369   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.767   3.166   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.326   3.709   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.397   5.247   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.821   6.676   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.877   5.495   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.903   4.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.617   4.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.592   3.358   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.112   3.606   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.604   5.059   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.455   4.358   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.779   3.571   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.123   4.324   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.446   3.536   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.790   4.289   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.810   5.829   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -11.153   6.581   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.426   1.996   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.750   1.209   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.083   1.244   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.063  -0.296   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.759   2.031   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -4.415   1.278   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -4.395  -0.261   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.052  -1.014   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.719  -1.049   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.086   2.413   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.541   0.973   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.021   0.725   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.475  -0.715   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.930  -2.155   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.677  -1.679   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.035  -0.169   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.046   1.918   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       1.332   6.935   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0       8.897   4.615   0.000  0.00  0.00           H+0
HETATM   66  O   UNK     0       9.464   6.153   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   66                                             
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16    6                                                       
CONECT   21    4   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   29                                             
CONECT   24   23                                                            
CONECT   25   23   26   65   66                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   23   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   64                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   63                                                  
CONECT   38   37   39   40   56                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   51                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   43   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   41   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   38   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59                                                            
CONECT   63   58   37                                                       
CONECT   64   34                                                            
CONECT   65   25                                                            
CONECT   66   25    2                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₈₂N₂O₁₅

Average Mass

927.1830 Da

Monoisotopic Mass

926.57152 Da

IUPAC Name

N-[(2R,3R,4R,5S,6R)-2-{[(3R,5aS,8R,10bS)-8-[(2S)-4-[(2R,3S,6S)-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}-6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]butan-2-yl]-4,4,8,10b-tetramethyl-1H,2H,3H,4H,5aH,6H,7H,8H,9H,10H,10bH-indeno[5,4-b]oxepin-3-yl]oxy}-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

Traditional Name

N-[(2R,3R,4R,5S,6R)-2-{[(3R,5aS,8R,10bS)-8-[(2S)-4-[(2R,3S,6S)-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}-6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]butan-2-yl]-4,4,8,10b-tetramethyl-1H,2H,3H,5aH,6H,7H,9H,10H-indeno[5,4-b]oxepin-3-yl]oxy}-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC3=C(CC[C@]3(C)[C@@H](C)CC[C@H]3O[C@@H](CC[C@]3(C)O[C@H]3O[C@H](COC)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C(C)(C)O)[C@]1(C)CC[C@@H](O[C@H]1O[C@H](COC)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(C)(C)O2

InChI Identifier

InChI=1S/C48H82N2O15/c1-25(13-15-35-48(10,22-19-32(62-35)44(4,5)57)65-43-37(50-27(3)52)41(56)39(54)31(61-43)24-59-12)46(8)20-17-29-28(46)14-16-34-47(29,9)21-18-33(45(6,7)64-34)63-42-36(49-26(2)51)40(55)38(53)30(60-42)23-58-11/h25,30-43,53-57H,13-24H2,1-12H3,(H,49,51)(H,50,52)/t25-,30+,31+,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,46+,47-,48-/m0/s1

InChI Key

LVUBXJIYWURFSS-QBTJEMTESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	uqywa102@uq.edu.au	The University of Queensland	Yanan Wang	2024-10-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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	1.58	ChemAxon
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	233.19 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	236.68 m³·mol⁻¹	ChemAxon
Polarizability	103.84 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for pullenvalene E (NP0341917)

MOL for NP0341917 (pullenvalene E)

3D MOL for NP0341917 (pullenvalene E)

3D SDF for NP0341917 (pullenvalene E)

3D-SDF for NP0341917 (pullenvalene E)

PDB for NP0341917 (pullenvalene E)

3D PDB for NP0341917 (pullenvalene E)

SMILES for NP0341917 (pullenvalene E)

INCHI for NP0341917 (pullenvalene E)

Structure for NP0341917 (pullenvalene E)

3D Structure for NP0341917 (pullenvalene E)