Np mrd loader

Showing NP-Card for Lochneram (NP0070054)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 15:19:48 UTC
Updated at2022-04-28 15:19:48 UTC
NP-MRD IDNP0070054
Secondary Accession NumbersNone
Natural Product Identification
Common NameLochneram
Description Lochneram is found in Rauwolfia sprucei Muell. and Strychnos toxifera Schomb. .
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0070054 (Lochneram)


  Mrv1652304282217192D          

 25 29  0  0  1  0            999 V2000
    4.8781   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766   -0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.2162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -0.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9063   -1.3080    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4366   -1.9004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2708   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -1.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6523   -0.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -2.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934   -1.3555    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 10 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  6  0  0  0
 21 22  1  0  0  0  0
 11 23  1  6  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
Download

3D MOL for NP0070054 (Lochneram)

Download
3D SDF for NP0070054 (Lochneram)

  Mrv1652304282217192D          

 25 29  0  0  1  0            999 V2000
    4.8781   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766   -0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.2162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -0.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9063   -1.3080    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4366   -1.9004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2708   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -1.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6523   -0.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -2.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934   -1.3555    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 10 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  6  0  0  0
 21 22  1  0  0  0  0
 11 23  1  6  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2NC3=C(C[C@H]4[C@@H](CO)[C@H]5C[C@@H]3[N@]4(C)C\C5=C\C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N2O2/c1-4-12-10-23(2)19-9-16-15-7-13(25-3)5-6-18(15)22-21(16)20(23)8-14(12)17(19)11-24/h4-7,14,17,19-20,22,24H,8-11H2,1-3H3/b12-4-/t14-,17-,19-,20-/m0/s1

> <INCHI_KEY>
SIMBVDZQXQOFIB-MBJKCFRWSA-N

> <FORMULA>
C21H27N2O2

> <MOLECULAR_WEIGHT>
339.459

> <EXACT_MASS>
339.207253117

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4571647392902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,12S,13S,14R,15E,17R)-15-ethylidene-7-methoxy-17-methyl-3,17lambda4-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

> <ALOGPS_LOGP>
0.66

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_POLAR_SURFACE_AREA>
45.25

> <JCHEM_REFRACTIVITY>
111.69759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,12S,13S,14R,15E,17R)-15-ethylidene-7-methoxy-17-methyl-3,17lambda4-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0070054 (Lochneram)
Download
PDB for NP0070054 (Lochneram)
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       9.106  -2.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.318  -0.637   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.103   0.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.676  -0.270   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.464  -1.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.679  -2.741   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.948  -2.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.223  -0.706   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.291   0.404   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.370  -0.597   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.692  -2.442   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.682  -3.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.239  -3.559   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.711  -2.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.084  -0.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -1.426   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.080  -0.487   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.253   0.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.965   2.178   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.377  -1.905   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.214  -2.776   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.672  -4.246   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.804  -3.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.321  -3.109   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.748  -2.530   0.000  0.00  0.00           C+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   16                                                  
CONECT   11   10   12   20   23                                             
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   10                                                       
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   11                                                       
CONECT   21   14   22                                                       
CONECT   22   21                                                            
CONECT   23   11                                                            
CONECT   24    1   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

Download
3D PDB for NP0070054 (Lochneram)
Download
SMILES for NP0070054 (Lochneram)
COC1=CC=C2NC3=C(C[C@H]4[C@@H](CO)[C@H]5C[C@@H]3[N@]4(C)C\C5=C\C)C2=C1
Download
INCHI for NP0070054 (Lochneram)
InChI=1S/C21H27N2O2/c1-4-12-10-23(2)19-9-16-15-7-13(25-3)5-6-18(15)22-21(16)20(23)8-14(12)17(19)11-24/h4-7,14,17,19-20,22,24H,8-11H2,1-3H3/b12-4-/t14-,17-,19-,20-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC21H27N2O2
Average Mass339.4590 Da
Monoisotopic Mass339.20725 Da
IUPAC Name[(1S,12S,13S,14R,15E,17R)-15-ethylidene-7-methoxy-17-methyl-3,17lambda4-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
Traditional Name[(1S,12S,13S,14R,15E,17R)-15-ethylidene-7-methoxy-17-methyl-3,17lambda4-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CAS Registry NumberNot Available
SMILES
COC1=CC=C2NC3=C(C[C@H]4[C@@H](CO)[C@H]5C[C@@H]3[N@]4(C)C\C5=C\C)C2=C1
InChI Identifier
InChI=1S/C21H27N2O2/c1-4-12-10-23(2)19-9-16-15-7-13(25-3)5-6-18(15)22-21(16)20(23)8-14(12)17(19)11-24/h4-7,14,17,19-20,22,24H,8-11H2,1-3H3/b12-4-/t14-,17-,19-,20-/m0/s1
InChI KeySIMBVDZQXQOFIB-MBJKCFRWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Rauwolfia sprucei Muell.Plant
Strychnos toxifera Schomb.Plant
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
logP0.66ALOGPS
logS-5.2ALOGPS
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.25 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity111.7 m³·mol⁻¹ChemAxon
Polarizability39.46 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available