NP-MRD: Showing NP-Card for Cellulase (NP0045470)

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Record Information

Version

2.0

Created at

2022-03-17 19:20:31 UTC

Updated at

2022-03-17 19:20:31 UTC

NP-MRD ID

NP0045470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cellulase

Description

Cellulase is found in Paeonia suffruticosa.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.6810   -3.3588   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -2.6378    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -1.4444    1.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -0.2098    0.9964 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0057   -0.2531    2.3288 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    1.2536    0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    1.7662   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    3.2718   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.5729   -0.7883 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    0.1160   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -0.5232    0.5891 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    0.0982    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -0.9367    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    1.3424    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    0.4864   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -3.0445   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -3.2519    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -4.4339   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -3.2755    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -2.4219    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    1.6363   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    1.3224   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    3.8069   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    3.4439    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    3.5995    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    1.2143   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.2309   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -1.3813    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -1.7126   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -0.3862    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249    2.1285    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    1.1050    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.6952    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -0.3495   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    1.4092   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    0.7290   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
M  END


  Mrv1533005021511542D          

 15 14  0  0  0  0            999 V2000
   -2.0329   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOP(=S)(OCC)SCSC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

> <INCHI_KEY>
XLNZEKHULJKQBA-UHFFFAOYSA-N

> <FORMULA>
C9H21O2PS3

> <MOLECULAR_WEIGHT>
288.42

> <EXACT_MASS>
288.044130436

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.03294011126302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[(tert-butylsulfanyl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.6522453579999996

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
78.10560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terbufos

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-MAY-15         0                                  
HETATM    1  C   UNK     0      -3.795  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.461  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.461  -5.390   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      -1.127  -4.620   0.000  0.00  0.00           P+0
HETATM    5  S   UNK     0      -0.357  -5.954   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      -1.897  -3.286   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.127  -1.953   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.897  -0.619   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.206  -3.850   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       1.540  -1.540   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Value	Source
Counter	ChEBI
Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester	ChEBI
S-[(Tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphate	ChEBI
S-t-Butylthio-methyl-O,O-diethyl phosphorodithioate	ChEBI
Phosphorodithioate S-((tert-butylthio)methyl) O,O-diethyl ester	Generator
S-[(Tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphoric acid	Generator
S-[(Tert-butylsulphanyl)methyl] O,O-diethyl dithiophosphate	Generator
S-[(Tert-butylsulphanyl)methyl] O,O-diethyl dithiophosphoric acid	Generator
S-t-Butylthio-methyl-O,O-diethyl phosphorodithioic acid	Generator
O,O-Diethyl S((tert-butylthio)methyl)phosphorodithioate	MeSH

Chemical Formula

C₉H₂₁O₂PS₃

Average Mass

288.4200 Da

Monoisotopic Mass

288.04413 Da

IUPAC Name

O,O-diethyl {[(tert-butylsulfanyl)methyl]sulfanyl}phosphonothioate

Traditional Name

terbufos

CAS Registry Number

9012-54-8

SMILES

CCOP(=S)(OCC)SCSC(C)(C)C

InChI Identifier

InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

InChI Key

XLNZEKHULJKQBA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paeonia suffruticosa	LOTUS Database	35616633
Solanum lycopersicum var. lycopersicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Theobroma cacao	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic dithiophosphoric acids and derivatives

Sub Class

Dithiophosphate O-esters

Direct Parent

Dithiophosphate O-esters

Alternative Parents

Substituents

Dithiophosphate o-ester
Dithiophosphate s-ester
Dialkylthioether
Sulfenyl compound
Thioether
Organothiophosphorus compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38960 )
organothiophosphate insecticide (CHEBI:38960 )
Organophosphorus insecticides (C18693 )
a small molecule (CPD-12806 )

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	4.61	ALOGPS
logP	3.65	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.11 m³·mol⁻¹	ChemAxon
Polarizability	31.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001062

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C18693

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cellulase

METLIN ID

Not Available

PubChem Compound

25670

PDB ID

Not Available

ChEBI ID

38960

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cellulase (NP0045470)

MOL for NP0045470 (Cellulase)

3D MOL for NP0045470 (Cellulase)

3D SDF for NP0045470 (Cellulase)

3D-SDF for NP0045470 (Cellulase)

PDB for NP0045470 (Cellulase)

3D PDB for NP0045470 (Cellulase)

SMILES for NP0045470 (Cellulase)

INCHI for NP0045470 (Cellulase)

Structure for NP0045470 (Cellulase)

3D Structure for NP0045470 (Cellulase)