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Showing NP-Card for Sandosapogenol (NP0335076)

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Record Information
Version2.0
Created at2024-09-10 23:47:13 UTC
Updated at2024-09-10 23:47:13 UTC
NP-MRD IDNP0335076
Secondary Accession NumbersNone
Natural Product Identification
Common NameSandosapogenol
Description Sandosapogenol was first documented in 1997 (PMID: 9178523). Based on a literature review very few articles have been published on Sandosapogenol (PMID: 11201229).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335076 (Sandosapogenol)


  Mrv2104 05262302192D          

 33 37  0  0  0  0            999 V2000
    4.5954   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -4.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -4.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -7.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -5.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -6.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -6.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -2.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -7.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -6.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -6.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -6.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -7.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901   -6.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -4.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 19  8  2  0  0  0  0
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 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
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 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30  7  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  2  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
M  END
Download

3D MOL for NP0335076 (Sandosapogenol)

Download
3D SDF for NP0335076 (Sandosapogenol)

  Mrv2104 05262302192D          

 33 37  0  0  0  0            999 V2000
    4.5954   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -4.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -4.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -7.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -5.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -6.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -6.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -2.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085   -7.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -6.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -6.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -6.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -7.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901   -6.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -4.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 19  8  2  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30  7  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  2  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,18,20-24,32-33H,9-17H2,1-7H3

> <INCHI_KEY>
FAIBWMGLHJMWQD-UHFFFAOYNA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.20445213698633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carbaldehyde

> <JCHEM_LOGP>
5.205406114000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.542738012530192

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39634167698994255

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
134.21459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335076 (Sandosapogenol)
Download
PDB for NP0335076 (Sandosapogenol)
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       8.578  -3.426   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.558  -3.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.902  -8.456   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.899  -8.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.556 -13.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.901 -10.766   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.193 -11.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.567  -6.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.233  -7.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.233 -12.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.232  -9.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.566  -9.226   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.567 -11.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.568  -9.226   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.234  -9.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.234  -5.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.902  -5.376   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.576 -13.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.901  -7.686   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.234  -6.916   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.900 -11.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.233  -9.226   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.232 -11.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.902  -6.916   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.568  -4.606   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.568  -7.686   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.900  -9.996   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.566 -12.306   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.901  -9.226   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.567  -9.996   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.103 -14.932   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.102 -12.306   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.235  -7.686   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   19                                                       
CONECT    9    8   22                                                       
CONECT   10   13   21                                                       
CONECT   11   12   23                                                       
CONECT   12   11   27                                                       
CONECT   13   10   30                                                       
CONECT   14   15   26                                                       
CONECT   15   14   29                                                       
CONECT   16   20   25                                                       
CONECT   17   24   25                                                       
CONECT   18   28   31                                                       
CONECT   19    8   20   29                                                  
CONECT   20   16   19   26                                                  
CONECT   21   10   27   28                                                  
CONECT   22    9   27   30                                                  
CONECT   23   11   28   32                                                  
CONECT   24   17   26   33                                                  
CONECT   25    1    2   16   17                                             
CONECT   26    3   14   20   24                                             
CONECT   27    4   12   21   22                                             
CONECT   28    5   18   21   23                                             
CONECT   29    6   15   19   30                                             
CONECT   30    7   13   22   29                                             
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

Download
3D PDB for NP0335076 (Sandosapogenol)
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SMILES for NP0335076 (Sandosapogenol)
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1
Download
INCHI for NP0335076 (Sandosapogenol)
InChI=1/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,18,20-24,32-33H,9-17H2,1-7H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H48O3
Average Mass456.7110 Da
Monoisotopic Mass456.36035 Da
IUPAC Name3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carbaldehyde
Traditional Name3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1
InChI Identifier
InChI=1/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,18,20-24,32-33H,9-17H2,1-7H3
InChI KeyFAIBWMGLHJMWQD-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
logP5.21ChemAxon
pKa (Strongest Acidic)14.54ChemAxon
pKa (Strongest Basic)-0.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity134.21 m³·mol⁻¹ChemAxon
Polarizability55.2 ųChemAxon
Number of Rings5ChemAxon
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
  1. Murakami T, Kohno K, Matsuda H, Yoshikawa M: Medicinal foodstuffs. XXII. Structures of oleanane-type triterpene oligoglycosides, pisumsaponins I and II, and kaurane-type diterpene oligoglycosides, pisumosides A and B, from green peas, the immature seeds of Pisum sativum L. Chem Pharm Bull (Tokyo). 2001 Jan;49(1):73-7. doi: 10.1248/cpb.49.73. [PubMed:11201229  ] 
  2. Yoshikawa M, Shimada H, Komatsu H, Sakurama T, Nishida N, Yamahara J, Shimoda H, Matsuda H, Tani T: Medicinal foodstuffs. VI. 1) Histamine release inhibitors from kidney bean, the seeds of Phaseolus vulgaris L.: chemical structures of sandosaponins A and B. Chem Pharm Bull (Tokyo). 1997 May;45(5):877-82. doi: 10.1248/cpb.45.877. [PubMed:9178523  ]