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Showing NP-Card for Spiramine O (NP0067272)

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Record Information
Version2.0
Created at2022-04-28 11:49:47 UTC
Updated at2022-04-28 11:49:47 UTC
NP-MRD IDNP0067272
Secondary Accession NumbersNone
Natural Product Identification
Common NameSpiramine O
Description(1S,2S,4S,6S,7R,8R,10S,11R,12R)-12-methoxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]Nonadec-13-ene-6,8-diol belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Spiramine O is found in Spiraea japonica var.acuminata. Based on a literature review very few articles have been published on (1S,2S,4S,6S,7R,8R,10S,11R,12R)-12-methoxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]Nonadec-13-ene-6,8-diol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0067272 (Spiramine O)


  Mrv1652304282213492D          

 25 29  0  0  1  0            999 V2000
    4.0912   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -1.0748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.1601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2572   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -0.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2447   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    0.6423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9865   -0.2826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5184   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.7378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0071   -0.1477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0414   -0.0569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4352    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    1.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8725    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.5804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4336    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -1.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 10 20  1  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  1  0  0  0
 13 24  1  1  0  0  0
  6 25  1  6  0  0  0
M  END
Download

3D MOL for NP0067272 (Spiramine O)

Download
3D SDF for NP0067272 (Spiramine O)

  Mrv1652304282213492D          

 25 29  0  0  1  0            999 V2000
    4.0912   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -1.0748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.1601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2572   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -0.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2447   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    0.6423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9865   -0.2826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5184   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.7378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0071   -0.1477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0414   -0.0569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4352    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    1.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8725    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.5804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4336    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -1.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 10 20  1  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  1  0  0  0
 13 24  1  1  0  0  0
  6 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0067272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1N=C[C@]23CCC[C@]1(C)[C@H]2C[C@@H](O)[C@@]12CC[C@@H](C[C@@H]31)C(=C)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO3/c1-12-13-5-8-21(17(12)24)15(9-13)20-7-4-6-19(2,14(20)10-16(21)23)18(25-3)22-11-20/h11,13-18,23-24H,1,4-10H2,2-3H3/t13-,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1

> <INCHI_KEY>
NVVATEFXXWYTJP-HDFKWLCWSA-N

> <FORMULA>
C21H31NO3

> <MOLECULAR_WEIGHT>
345.483

> <EXACT_MASS>
345.230393862

$$$$

Download
3D-SDF for NP0067272 (Spiramine O)
Download
PDB for NP0067272 (Spiramine O)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.637  -0.250   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.051  -2.006   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.741  -2.166   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.813  -3.704   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.517  -4.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.135  -1.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.657  -0.061   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.001   1.332   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.552   1.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.159   1.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.308  -0.528   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.434  -1.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.859  -1.377   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.613  -0.276   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.811  -0.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.679   0.967   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.139   0.946   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.784   2.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.362   2.220   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.538   1.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.543   0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.413  -1.047   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.174  -1.508   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.233  -2.784   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.274  -2.547   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   11   25                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    1   11   20                                             
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15   20   22                                             
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   10   14                                                  
CONECT   21   18   22                                                       
CONECT   22   21   14                                                       
CONECT   23   15                                                            
CONECT   24   13                                                            
CONECT   25    6                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

Download
3D PDB for NP0067272 (Spiramine O)
Download
SMILES for NP0067272 (Spiramine O)
CO[C@H]1N=C[C@]23CCC[C@]1(C)[C@H]2C[C@@H](O)[C@@]12CC[C@@H](C[C@@H]31)C(=C)[C@@H]2O
Download
INCHI for NP0067272 (Spiramine O)
InChI=1S/C21H31NO3/c1-12-13-5-8-21(17(12)24)15(9-13)20-7-4-6-19(2,14(20)10-16(21)23)18(25-3)22-11-20/h11,13-18,23-24H,1,4-10H2,2-3H3/t13-,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H31NO3
Average Mass345.4830 Da
Monoisotopic Mass345.23039 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CO[C@H]1N=C[C@]23CCC[C@]1(C)[C@H]2C[C@@H](O)[C@@]12CC[C@@H](C[C@@H]31)C(=C)[C@@H]2O
InChI Identifier
InChI=1S/C21H31NO3/c1-12-13-5-8-21(17(12)24)15(9-13)20-7-4-6-19(2,14(20)10-16(21)23)18(25-3)22-11-20/h11,13-18,23-24H,1,4-10H2,2-3H3/t13-,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1
InChI KeyNVVATEFXXWYTJP-HDFKWLCWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Spiraea japonica var.acuminataPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentAtisane diterpenoids  
Alternative Parents
Substituents
  • Atisane diterpenoid
    • 

  • Alkaloid or derivatives
    • 

  • Tetrahydropyridine
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Alcohol
    • 

  • 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
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 Compound163105291  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available