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Showing NP-Card for Schidigeragenin B (NP0335315)

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Record Information
Version2.0
Created at2024-09-11 01:02:29 UTC
Updated at2024-09-11 01:02:29 UTC
NP-MRD IDNP0335315
Secondary Accession NumbersNone
Natural Product Identification
Common NameSchidigeragenin B
DescriptionSchidigeragenin B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Schidigeragenin B.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335315 (Schidigeragenin B)


  Mrv2104 05262303342D          

 31 36  0  0  0  0            999 V2000
   -0.5509    3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    4.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    4.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    4.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    2.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    5.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 15  1  2  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 28 18  1  0  0  0  0
 29 23  2  0  0  0  0
 30 14  1  0  0  0  0
 30 27  1  0  0  0  0
 31 22  1  0  0  0  0
 31 27  1  0  0  0  0
M  END
Download

3D MOL for NP0335315 (Schidigeragenin B)

Download
3D SDF for NP0335315 (Schidigeragenin B)

  Mrv2104 05262303342D          

 31 36  0  0  0  0            999 V2000
   -0.5509    3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    4.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    4.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    4.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    2.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    5.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 15  1  2  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 28 18  1  0  0  0  0
 29 23  2  0  0  0  0
 30 14  1  0  0  0  0
 30 27  1  0  0  0  0
 31 22  1  0  0  0  0
 31 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C23C)OC11CCC(=C)CO1

> <INCHI_IDENTIFIER>
InChI=1/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h16-22,24,28H,1,5-14H2,2-4H3

> <INCHI_KEY>
NTVAFGGHUHTGEK-UHFFFAOYNA-N

> <FORMULA>
C27H40O4

> <MOLECULAR_WEIGHT>
428.613

> <EXACT_MASS>
428.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.1902593260638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16'-hydroxy-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-10'-one

> <JCHEM_LOGP>
4.3959094930000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29639621979015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3561027937261445

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
119.80959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
16'-hydroxy-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-10'-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335315 (Schidigeragenin B)
Download
PDB for NP0335315 (Schidigeragenin B)
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      -1.028   7.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.394   5.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.437   6.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.685   6.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.974  10.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.436  10.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.467   6.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.512   6.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.975   6.409   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.987   6.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.357   9.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.112   9.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.900   6.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.035   8.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.491   7.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.626   6.952   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.820   9.072   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.203   7.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.745   8.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.591   7.606   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.208   8.803   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.744   9.179   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.362   6.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.994   7.659   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.128   7.696   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.516   7.427   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.531   8.035   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.741   7.964   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.671   4.764   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.555   9.226   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.222   9.411   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6   17                                                       
CONECT    6    5   19                                                       
CONECT    7   10   15                                                       
CONECT    8    9   18                                                       
CONECT    9    8   25                                                       
CONECT   10    7   27                                                       
CONECT   11   17   18                                                       
CONECT   12   21   22                                                       
CONECT   13   20   23                                                       
CONECT   14   15   30                                                       
CONECT   15    1    7   14                                                  
CONECT   16    2   24   27                                                  
CONECT   17    5   11   25                                                  
CONECT   18    8   11   28                                                  
CONECT   19    6   20   21                                                  
CONECT   20   13   19   25                                                  
CONECT   21   12   19   26                                                  
CONECT   22   12   24   31                                                  
CONECT   23   13   26   29                                                  
CONECT   24   16   22   26                                                  
CONECT   25    3    9   17   20                                             
CONECT   26    4   21   23   24                                             
CONECT   27   10   16   30   31                                             
CONECT   28   18                                                            
CONECT   29   23                                                            
CONECT   30   14   27                                                       
CONECT   31   22   27                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

Download
3D PDB for NP0335315 (Schidigeragenin B)
Download
SMILES for NP0335315 (Schidigeragenin B)
CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C23C)OC11CCC(=C)CO1
Download
INCHI for NP0335315 (Schidigeragenin B)
InChI=1/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h16-22,24,28H,1,5-14H2,2-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC27H40O4
Average Mass428.6130 Da
Monoisotopic Mass428.29266 Da
IUPAC Name16'-hydroxy-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-10'-one
Traditional Name16'-hydroxy-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-10'-one
CAS Registry NumberNot Available
SMILES
CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C23C)OC11CCC(=C)CO1
InChI Identifier
InChI=1/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h16-22,24,28H,1,5-14H2,2-4H3
InChI KeyNTVAFGGHUHTGEK-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Spirostane skeleton
    • 

  • 3-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 12-oxosteroid
    • 

  • Oxosteroid
    • 

  • Steroid
    • 

  • Ketal
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP4.4ChemAxon
pKa (Strongest Acidic)18.3ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity119.81 m³·mol⁻¹ChemAxon
Polarizability50.19 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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