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Showing NP-Card for Schleicherastatin 2 (NP0334980)

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Record Information
Version2.0
Created at2024-09-10 23:20:57 UTC
Updated at2024-09-10 23:20:57 UTC
NP-MRD IDNP0334980
Secondary Accession NumbersNone
Natural Product Identification
Common NameSchleicherastatin 2
DescriptionSchleicherastatin 2 belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review very few articles have been published on Schleicherastatin 2.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334980 (Schleicherastatin 2)


  Mrv2104 05262301532D          

 33 36  0  0  0  0            999 V2000
   -2.8656   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -3.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -3.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -0.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -2.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
Download

3D MOL for NP0334980 (Schleicherastatin 2)

Download
3D SDF for NP0334980 (Schleicherastatin 2)

  Mrv2104 05262301532D          

 33 36  0  0  0  0            999 V2000
   -2.8656   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -3.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -3.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -0.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -2.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CC(O)C(C)C1CCC2C3C(OC)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C30H52O3/c1-8-20(18(2)3)15-26(32)19(4)23-9-10-24-28-25(12-14-30(23,24)6)29(5)13-11-22(31)16-21(29)17-27(28)33-7/h17-20,22-28,31-32H,8-16H2,1-7H3

> <INCHI_KEY>
GDNMTUAJVKFDCM-UHFFFAOYNA-N

> <FORMULA>
C30H52O3

> <MOLECULAR_WEIGHT>
460.743

> <EXACT_MASS>
460.391645534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
56.355240262783106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <JCHEM_LOGP>
6.025981161666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.88423077050798

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20423338300352

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5889124137768916

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
137.54829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334980 (Schleicherastatin 2)
Download
PDB for NP0334980 (Schleicherastatin 2)
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      -5.349  -5.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.349  -3.916   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.015  -3.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.683  -3.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.683  -5.459   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.015  -6.227   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.348  -3.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.017  -3.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.017  -5.459   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.348  -6.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.348  -1.604   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.017  -0.836   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.312  -1.604   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.312  -3.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.775  -1.129   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.675  -2.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.775  -3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.254   0.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.683  -2.373   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.684  -6.227   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.312  -6.227   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.740   0.738   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.141   2.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.372   3.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.141   4.893   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.372   6.227   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.835   3.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.061   4.893   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.684   4.893   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.192   1.455   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.830  -0.352   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.312  -0.062   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.650  -5.456   0.000  0.00  0.00           C+0
CONECT    1    2    6   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   19                                             
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   21                                                  
CONECT   10    5    9                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   32                                             
CONECT   14    8   13   17                                                  
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   14   16                                                       
CONECT   18   15   22   30                                                  
CONECT   19    4                                                            
CONECT   20    1                                                            
CONECT   21    9   33                                                       
CONECT   22   18   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29   25                                                            
CONECT   30   18                                                            
CONECT   31   22                                                            
CONECT   32   13                                                            
CONECT   33   21                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

Download
3D PDB for NP0334980 (Schleicherastatin 2)
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SMILES for NP0334980 (Schleicherastatin 2)
CCC(CC(O)C(C)C1CCC2C3C(OC)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C
Download
INCHI for NP0334980 (Schleicherastatin 2)
InChI=1/C30H52O3/c1-8-20(18(2)3)15-26(32)19(4)23-9-10-24-28-25(12-14-30(23,24)6)29(5)13-11-22(31)16-21(29)17-27(28)33-7/h17-20,22-28,31-32H,8-16H2,1-7H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H52O3
Average Mass460.7430 Da
Monoisotopic Mass460.39165 Da
IUPAC Name1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
Traditional Name1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol
CAS Registry NumberNot Available
SMILES
CCC(CC(O)C(C)C1CCC2C3C(OC)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C
InChI Identifier
InChI=1/C30H52O3/c1-8-20(18(2)3)15-26(32)19(4)23-9-10-24-28-25(12-14-30(23,24)6)29(5)13-11-22(31)16-21(29)17-27(28)33-7/h17-20,22-28,31-32H,8-16H2,1-7H3
InChI KeyGDNMTUAJVKFDCM-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 stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassStigmastanes and derivatives  
Direct ParentStigmastanes and derivatives  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Stigmastane-skeleton
    • 

  • C24-propyl-sterol-skeleton
    • 

  • Dihydroxy bile acid, alcohol, or derivatives
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • 22-hydroxysteroid
    • 

  • 3-hydroxy-delta-5-steroid
    • 

  • 3-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Delta-5-steroid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP6.03ChemAxon
pKa (Strongest Acidic)18.2ChemAxon
pKa (Strongest Basic)-0.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity137.55 m³·mol⁻¹ChemAxon
Polarizability56.36 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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