NP-MRD: Showing NP-Card for pullenvalene F (NP0341918)

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Record Information

Version

2.0

Created at

2024-10-25 02:52:21 UTC

Updated at

2024-10-31 23:35:08 UTC

NP-MRD ID

NP0341918

Natural Product DOI

https://doi.org/10.57994/3408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pullenvalene F

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01222303032D          

 67 72  0  0  1  0            999 V2000
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M  END


  Mrv2104 01222303032D          

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M  END
> <DATABASE_ID>
NP0341918

> <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)C[C@H](O)[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/C48H82N2O16/c1-24(13-15-34-48(10,20-18-32(63-34)44(4,5)58)66-43-36(50-26(3)52)40(57)38(55)31(62-43)23-60-12)46(8)19-17-28-27(46)14-16-33-47(28,9)21-29(53)41(45(6,7)65-33)64-42-35(49-25(2)51)39(56)37(54)30(61-42)22-59-11/h24,29-43,53-58H,13-23H2,1-12H3,(H,49,51)(H,50,52)/t24-,29-,30+,31+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,46+,47-,48-/m0/s1

> <INCHI_KEY>
OPBWCXHZBSNIIA-NGTPKTIASA-N

> <FORMULA>
C48H82N2O16

> <MOLECULAR_WEIGHT>
943.182

> <EXACT_MASS>
942.566434568

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
104.52909086489912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(2S,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]-2-hydroxy-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>
0.5007597553333305

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.553793808774023

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.117270246941876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.093680835388666

> <JCHEM_POLAR_SURFACE_AREA>
253.41999999999996

> <JCHEM_REFRACTIVITY>
238.04440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(2S,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]-2-hydroxy-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      11.343   6.549   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      12.147   4.806   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  O   UNK     0       9.725   1.186   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.911   3.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.266   4.458   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.474   3.138   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.957   5.835   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.110   7.121   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.573   7.031   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.882   5.655   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.729   4.369   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.767   3.166   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.326   3.709   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.397   5.247   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.821   6.676   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.877   5.495   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.903   4.303   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.617   4.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.592   3.358   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.112   3.606   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.604   5.059   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.455   4.358   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.779   3.571   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.123   4.324   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.446   3.536   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.790   4.289   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.810   5.829   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -11.153   6.581   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.426   1.996   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.750   1.209   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.083   1.244   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.063  -0.296   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.759   2.031   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      -4.415   1.278   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -4.395  -0.261   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.052  -1.014   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.719  -1.049   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.086   2.413   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.541   0.973   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.021   0.725   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.475  -0.715   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.930  -2.155   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.677  -1.679   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.035  -0.169   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -1.046   1.918   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.332   6.935   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0       8.897   4.615   0.000  0.00  0.00           H+0
HETATM   67  O   UNK     0       9.464   6.153   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   67                                             
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   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   30                                             
CONECT   25   24                                                            
CONECT   26   24   27   66   67                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   24   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   65                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   64                                                  
CONECT   39   38   40   41   57                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   52                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   44   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   42   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   39   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60                                                            
CONECT   64   59   38                                                       
CONECT   65   35                                                            
CONECT   66   26                                                            
CONECT   67   26    2                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₈₂N₂O₁₆

Average Mass

943.1820 Da

Monoisotopic Mass

942.56643 Da

IUPAC Name

N-[(2R,3R,4R,5S,6R)-2-{[(2S,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]-2-hydroxy-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-{[(2S,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]-2-hydroxy-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)C[C@H](O)[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/C48H82N2O16/c1-24(13-15-34-48(10,20-18-32(63-34)44(4,5)58)66-43-36(50-26(3)52)40(57)38(55)31(62-43)23-60-12)46(8)19-17-28-27(46)14-16-33-47(28,9)21-29(53)41(45(6,7)65-33)64-42-35(49-25(2)51)39(56)37(54)30(61-42)22-59-11/h24,29-43,53-58H,13-23H2,1-12H3,(H,49,51)(H,50,52)/t24-,29-,30+,31+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,46+,47-,48-/m0/s1

InChI Key

OPBWCXHZBSNIIA-NGTPKTIASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
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
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
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
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
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	0.5	ChemAxon
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	253.42 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	238.04 m³·mol⁻¹	ChemAxon
Polarizability	104.53 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 F (NP0341918)

MOL for NP0341918 (pullenvalene F)

3D MOL for NP0341918 (pullenvalene F)

3D SDF for NP0341918 (pullenvalene F)

3D-SDF for NP0341918 (pullenvalene F)

PDB for NP0341918 (pullenvalene F)

3D PDB for NP0341918 (pullenvalene F)

SMILES for NP0341918 (pullenvalene F)

INCHI for NP0341918 (pullenvalene F)

Structure for NP0341918 (pullenvalene F)

3D Structure for NP0341918 (pullenvalene F)