NP-MRD: Showing NP-Card for 3'-Hydroxy-HT2 toxin (NP0336893)

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Record Information

Version

2.0

Created at

2024-09-11 08:19:15 UTC

Updated at

2024-09-11 08:19:15 UTC

NP-MRD ID

NP0336893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-Hydroxy-HT2 toxin

Description

Based on a literature review very few articles have been published on 3'-Hydroxy-HT2 toxin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262310512D          

 31 34  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
    2.4787    2.2701    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
    1.0212    0.1801    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
    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
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -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
    1.1372    1.7778    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
    1.3576   -1.8128    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
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  5  1  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  2  0  0  0  0
 24 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 10  1  0  0  0  0
 29 22  1  0  0  0  0
 30 13  1  0  0  0  0
 30 15  1  0  0  0  0
 31 14  1  0  0  0  0
 31 18  1  0  0  0  0
M  END


  Mrv2104 05262310512D          

 31 34  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
    2.4787    2.2701    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
    1.0212    0.1801    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
    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
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -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
    1.1372    1.7778    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
    1.3576   -1.8128    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
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  5  1  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  2  0  0  0  0
 24 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 10  1  0  0  0  0
 29 22  1  0  0  0  0
 30 13  1  0  0  0  0
 30 15  1  0  0  0  0
 31 14  1  0  0  0  0
 31 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336893

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C22H32O9/c1-11-6-14-21(9-28-12(2)23,7-13(11)30-15(24)8-19(3,4)27)20(5)17(26)16(25)18(31-14)22(20)10-29-22/h6,13-14,16-18,25-27H,7-10H2,1-5H3

> <INCHI_KEY>
OJBCMLLFVXXDGS-UHFFFAOYNA-N

> <FORMULA>
C22H32O9

> <MOLECULAR_WEIGHT>
440.489

> <EXACT_MASS>
440.20463261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90825324287037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-[(acetyloxy)methyl]-10',11'-dihydroxy-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>
-0.7368950783333321

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.415655691978078

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.972604960307471

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7421130974422567

> <JCHEM_POLAR_SURFACE_AREA>
135.05

> <JCHEM_REFRACTIVITY>
106.07379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2'-[(acetyloxy)methyl]-10',11'-dihydroxy-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       4.627   4.238   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.118  -2.721   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.212  -0.741   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.906   0.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.415  -3.074   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.901  -0.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.231  -1.648   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.184   0.427   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.390   0.570   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.601  -2.092   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.640   3.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.345  -0.574   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.975  -0.129   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.675  -2.185   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.123   3.319   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.161   0.852   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.138  -3.628   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.531   0.408   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   11   14                                                       
CONECT    7   13   21                                                       
CONECT    8   15   19                                                       
CONECT    9   21   28                                                       
CONECT   10   22   29                                                       
CONECT   11    1    6   13                                                  
CONECT   12    2   23   28                                                  
CONECT   13    7   11   30                                                  
CONECT   14    6   21   31                                                  
CONECT   15    8   24   30                                                  
CONECT   16   17   18   25                                                  
CONECT   17   16   20   26                                                  
CONECT   18   16   22   31                                                  
CONECT   19    3    4    8   27                                             
CONECT   20    5   17   21   22                                             
CONECT   21    7    9   14   20                                             
CONECT   22   10   18   20   29                                             
CONECT   23   12                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   19                                                            
CONECT   28    9   12                                                       
CONECT   29   10   22                                                       
CONECT   30   13   15                                                       
CONECT   31   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₉

Average Mass

440.4890 Da

Monoisotopic Mass

440.20463 Da

IUPAC Name

2'-[(acetyloxy)methyl]-10',11'-dihydroxy-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

2'-[(acetyloxy)methyl]-10',11'-dihydroxy-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(O)C2(C)C11CO1

InChI Identifier

InChI=1/C22H32O9/c1-11-6-14-21(9-28-12(2)23,7-13(11)30-15(24)8-19(3,4)27)20(5)17(26)16(25)18(31-14)22(20)10-29-22/h6,13-14,16-18,25-27H,7-10H2,1-5H3

InChI Key

OJBCMLLFVXXDGS-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	-0.74	ChemAxon
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	135.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.07 m³·mol⁻¹	ChemAxon
Polarizability	44.91 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-HT2 toxin (NP0336893)

MOL for NP0336893 (3'-Hydroxy-HT2 toxin)

3D MOL for NP0336893 (3'-Hydroxy-HT2 toxin)

3D SDF for NP0336893 (3'-Hydroxy-HT2 toxin)

3D-SDF for NP0336893 (3'-Hydroxy-HT2 toxin)

PDB for NP0336893 (3'-Hydroxy-HT2 toxin)

3D PDB for NP0336893 (3'-Hydroxy-HT2 toxin)

SMILES for NP0336893 (3'-Hydroxy-HT2 toxin)

INCHI for NP0336893 (3'-Hydroxy-HT2 toxin)

Structure for NP0336893 (3'-Hydroxy-HT2 toxin)

3D Structure for NP0336893 (3'-Hydroxy-HT2 toxin)