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Showing NP-Card for Isoglabrolide (NP0335961)

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Record Information
Version2.0
Created at2024-09-11 04:04:24 UTC
Updated at2024-09-11 04:04:24 UTC
NP-MRD IDNP0335961
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoglabrolide
Description Isoglabrolide was first documented in 2020 (PMID: 31749036). Based on a literature review very few articles have been published on Isoglabrolide (PMID: 37844366).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335961 (Isoglabrolide)


  Mrv2104 05262306362D          

 34 39  0  0  0  0            999 V2000
    6.1296   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    0.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    1.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5396    0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    2.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    1.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
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 25 23  1  0  0  0  0
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 27  5  1  0  0  0  0
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 29 11  1  0  0  0  0
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 30 17  1  0  0  0  0
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 30 26  1  0  0  0  0
 31 18  2  0  0  0  0
 32 21  1  0  0  0  0
 33 23  2  0  0  0  0
 34 23  1  0  0  0  0
 34 30  1  0  0  0  0
M  END
Download

3D MOL for NP0335961 (Isoglabrolide)

Download
3D SDF for NP0335961 (Isoglabrolide)

  Mrv2104 05262306362D          

 34 39  0  0  0  0            999 V2000
    6.1296   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    0.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    1.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5396    0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    2.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    1.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  2  0  0  0  0
 21  9  1  0  0  0  0
 22 18  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
 25 23  1  0  0  0  0
 26  4  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27  5  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29  7  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
 31 18  2  0  0  0  0
 32 21  1  0  0  0  0
 33 23  2  0  0  0  0
 34 23  1  0  0  0  0
 34 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2

> <INCHI_IDENTIFIER>
InChI=1/C30H44O4/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3)17-30(20,26)34-23(25)33/h16,19,21-22,32H,8-15,17H2,1-7H3

> <INCHI_KEY>
NCFVZZZXSIOSQB-UHFFFAOYNA-N

> <FORMULA>
C30H44O4

> <MOLECULAR_WEIGHT>
468.678

> <EXACT_MASS>
468.323959897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.453472950332596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-hydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-2-ene-4,22-dione

> <JCHEM_LOGP>
5.692406856000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489419090285157

> <JCHEM_PKA_STRONGEST_BASIC>
-0.835126135678348

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
132.15039999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-2-ene-4,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335961 (Isoglabrolide)
Download
PDB for NP0335961 (Isoglabrolide)
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      11.442  -1.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.175  -0.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.468   3.348   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.764  -1.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.711   2.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.217   1.014   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.426  -1.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.403  -1.632   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.790   2.324   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.250   2.353   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.864  -1.602   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.030   1.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.864  -0.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.237  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.782  -1.561   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.631   2.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.617   1.132   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.171   2.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.199  -0.313   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.836   1.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.534   0.975   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.915   1.065   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.888   3.639   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.739  -0.343   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.787   2.456   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.479  -0.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.455   1.035   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.580  -0.224   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.119  -0.254   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.251   1.274   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.966   3.731   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.074   0.946   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.594   5.150   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.367   2.949   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   11   19                                                       
CONECT    9   10   21                                                       
CONECT   10    9   27                                                       
CONECT   11    8   29                                                       
CONECT   12   13   25                                                       
CONECT   13   12   26                                                       
CONECT   14   15   26                                                       
CONECT   15   14   28                                                       
CONECT   16   18   20                                                       
CONECT   17   25   30                                                       
CONECT   18   16   22   31                                                  
CONECT   19    8   24   27                                                  
CONECT   20   16   28   30                                                  
CONECT   21    9   24   32                                                  
CONECT   22   18   27   29                                                  
CONECT   23   25   33   34                                                  
CONECT   24    1    2   19   21                                             
CONECT   25    3   12   17   23                                             
CONECT   26    4   13   14   30                                             
CONECT   27    5   10   19   22                                             
CONECT   28    6   15   20   29                                             
CONECT   29    7   11   22   28                                             
CONECT   30   17   20   26   34                                             
CONECT   31   18                                                            
CONECT   32   21                                                            
CONECT   33   23                                                            
CONECT   34   23   30                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

Download
3D PDB for NP0335961 (Isoglabrolide)
Download
SMILES for NP0335961 (Isoglabrolide)
CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2
Download
INCHI for NP0335961 (Isoglabrolide)
InChI=1/C30H44O4/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3)17-30(20,26)34-23(25)33/h16,19,21-22,32H,8-15,17H2,1-7H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC30H44O4
Average Mass468.6780 Da
Monoisotopic Mass468.32396 Da
IUPAC Name9-hydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-2-ene-4,22-dione
Traditional Name9-hydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-2-ene-4,22-dione
CAS Registry NumberNot Available
SMILES
CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2
InChI Identifier
InChI=1/C30H44O4/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3)17-30(20,26)34-23(25)33/h16,19,21-22,32H,8-15,17H2,1-7H3
InChI KeyNCFVZZZXSIOSQB-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.69ChemAxon
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity132.15 m³·mol⁻¹ChemAxon
Polarizability54.45 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
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  2. Li S, Sun Y, Gao Y, Yu X, Zhao C, Song X, Han F, Yu J: Spectrum-effect relationship analysis based on HPLC-FT-ICR-MS and multivariate statistical analysis to reveal the pharmacodynamic substances of Ling-Gui-Zhu-Gan decoction on Alzheimer's disease. J Pharm Biomed Anal. 2024 Jan 5;237:115765. doi: 10.1016/j.jpba.2023.115765. Epub  2023 Oct 4. [PubMed:37844366  ]