NP-MRD: Showing NP-Card for 3'-Hydroxy-T2 Toxin (NP0337022)

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Record Information

Version

2.0

Created at

2024-09-11 08:55:48 UTC

Updated at

2024-09-11 08:55:48 UTC

NP-MRD ID

NP0337022

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-Hydroxy-T2 Toxin

Description

Based on a literature review very few articles have been published on 3'-Hydroxy-T2 Toxin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262311282D          

 34 37  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -1.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 22  6  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  2  0  0  0  0
 26 14  2  0  0  0  0
 27 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 13  1  0  0  0  0
 31 11  1  0  0  0  0
 31 24  1  0  0  0  0
 32 14  1  0  0  0  0
 32 19  1  0  0  0  0
 33 15  1  0  0  0  0
 33 17  1  0  0  0  0
 34 16  1  0  0  0  0
 34 20  1  0  0  0  0
M  END


  Mrv2104 05262311282D          

 34 37  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -1.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 22  6  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  2  0  0  0  0
 26 14  2  0  0  0  0
 27 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 13  1  0  0  0  0
 31 11  1  0  0  0  0
 31 24  1  0  0  0  0
 32 14  1  0  0  0  0
 32 19  1  0  0  0  0
 33 15  1  0  0  0  0
 33 17  1  0  0  0  0
 34 16  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC12CC(OC(=O)CC(C)(C)O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1/C24H34O10/c1-12-7-16-23(10-30-13(2)25,8-15(12)33-17(27)9-21(4,5)29)22(6)19(32-14(3)26)18(28)20(34-16)24(22)11-31-24/h7,15-16,18-20,28-29H,8-11H2,1-6H3

> <INCHI_KEY>
MLDQZNYFEGLVAS-UHFFFAOYNA-N

> <FORMULA>
C24H34O10

> <MOLECULAR_WEIGHT>
482.526

> <EXACT_MASS>
482.215197295

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.85834190065544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate

> <JCHEM_LOGP>
-0.29576966799999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.133389286908109

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.06851545336254

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7421130974422567

> <JCHEM_POLAR_SURFACE_AREA>
141.12

> <JCHEM_REFRACTIVITY>
115.22529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.045  -2.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.123   3.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.766  -5.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.118  -2.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.212  -0.741   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.796   0.446   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.415  -3.074   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.901  -0.037   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.231  -1.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.184   0.427   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.390   0.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.601  -2.092   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.640   3.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.227  -4.893   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.345  -0.574   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.975  -0.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.546  -2.363   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.029  -1.737   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.675  -2.185   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.627   4.238   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.379  -5.914   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.161   0.852   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.138  -3.628   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.531   0.408   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.843  -1.737   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   21                                                            
CONECT    5   21                                                            
CONECT    6   22                                                            
CONECT    7   12   16                                                       
CONECT    8   15   23                                                       
CONECT    9   17   21                                                       
CONECT   10   23   30                                                       
CONECT   11   24   31                                                       
CONECT   12    1    7   15                                                  
CONECT   13    2   25   30                                                  
CONECT   14    3   26   32                                                  
CONECT   15    8   12   33                                                  
CONECT   16    7   23   34                                                  
CONECT   17    9   27   33                                                  
CONECT   18   19   20   28                                                  
CONECT   19   18   22   32                                                  
CONECT   20   18   24   34                                                  
CONECT   21    4    5    9   29                                             
CONECT   22    6   19   23   24                                             
CONECT   23    8   10   16   22                                             
CONECT   24   11   20   22   31                                             
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   21                                                            
CONECT   30   10   13                                                       
CONECT   31   11   24                                                       
CONECT   32   14   19                                                       
CONECT   33   15   17                                                       
CONECT   34   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₁₀

Average Mass

482.5260 Da

Monoisotopic Mass

482.21520 Da

IUPAC Name

11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate

Traditional Name

11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC12CC(OC(=O)CC(C)(C)O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

InChI Identifier

InChI=1/C24H34O10/c1-12-7-16-23(10-30-13(2)25,8-15(12)33-17(27)9-21(4,5)29)22(6)19(32-14(3)26)18(28)20(34-16)24(22)11-31-24/h7,15-16,18-20,28-29H,8-11H2,1-6H3

InChI Key

MLDQZNYFEGLVAS-UHFFFAOYNA-N

Experimental Spectra

Not Available

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	-0.3	ChemAxon
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.23 m³·mol⁻¹	ChemAxon
Polarizability	48.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 3'-Hydroxy-T2 Toxin (NP0337022)

MOL for NP0337022 (3'-Hydroxy-T2 Toxin)

3D MOL for NP0337022 (3'-Hydroxy-T2 Toxin)

3D SDF for NP0337022 (3'-Hydroxy-T2 Toxin)

3D-SDF for NP0337022 (3'-Hydroxy-T2 Toxin)

PDB for NP0337022 (3'-Hydroxy-T2 Toxin)

3D PDB for NP0337022 (3'-Hydroxy-T2 Toxin)

SMILES for NP0337022 (3'-Hydroxy-T2 Toxin)

INCHI for NP0337022 (3'-Hydroxy-T2 Toxin)

Structure for NP0337022 (3'-Hydroxy-T2 Toxin)

3D Structure for NP0337022 (3'-Hydroxy-T2 Toxin)