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Showing NP-Card for 3-Oxo-14,15-dehydrorhazinilam (NP0334013)

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Record Information
Version2.0
Created at2024-09-09 21:40:44 UTC
Updated at2024-09-09 21:40:45 UTC
NP-MRD IDNP0334013
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Oxo-14,15-dehydrorhazinilam
DescriptionAlkaloid from Aspidosperma quebracho-blanco (quebracho)
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334013 (3-Oxo-14,15-dehydrorhazinilam)


  Mrv1572004261603002D          

 23 26  0  0  0  0            999 V2000
    1.8894   -0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    0.5355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2275   -0.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    1.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  5  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19  2  1  6  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  4  0  0  0
 20 16  2  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
M  END
Download

3D MOL for NP0334013 (3-Oxo-14,15-dehydrorhazinilam)

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3D SDF for NP0334013 (3-Oxo-14,15-dehydrorhazinilam)

  Mrv1572004261603002D          

 23 26  0  0  0  0            999 V2000
    1.8894   -0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    0.5355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2275   -0.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    1.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  5  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19  2  1  6  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  4  0  0  0
 20 16  2  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]12CCC(O)=NC3=CC=CC=C3C3=C1N(C=C3)C(=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O2/c1-2-19-10-7-16(22)20-15-6-4-3-5-13(15)14-9-12-21(18(14)19)17(23)8-11-19/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,20,22)/t19-/m0/s1

> <INCHI_KEY>
KJVWQAWQDQXSLV-IBGZPJMESA-N

> <FORMULA>
C19H18N2O2

> <MOLECULAR_WEIGHT>
306.365

> <EXACT_MASS>
306.136827828

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7647767655778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12S)-12-ethyl-9-hydroxy-8,16-diazatetracyclo[10.6.1.0²,⁷.0¹⁶,¹⁹]nonadeca-1(19),2,4,6,8,13,17-heptaen-15-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.4772635453333334

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.600430595760079

> <JCHEM_PKA_STRONGEST_BASIC>
0.9393150440717078

> <JCHEM_POLAR_SURFACE_AREA>
54.589999999999996

> <JCHEM_REFRACTIVITY>
91.5265

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12S)-12-ethyl-9-hydroxy-8,16-diazatetracyclo[10.6.1.0²,⁷.0¹⁶,¹⁹]nonadeca-1(19),2,4,6,8,13,17-heptaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334013 (3-Oxo-14,15-dehydrorhazinilam)
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PDB for NP0334013 (3-Oxo-14,15-dehydrorhazinilam)
HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
HETATM    1  C   UNK     0       3.527  -1.656   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.885  -0.256   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.836   3.467   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.562   2.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.297   3.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.748   0.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.140  -1.554   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.528   1.980   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.052   4.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.994  -0.525   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.436   0.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.586   4.799   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.483   2.211   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.055   2.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.209   0.853   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.679  -1.605   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.152   3.388   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.591   2.307   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.777   1.000   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.891  -0.654   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       3.683   3.551   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       7.158  -3.068   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.245   4.632   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   19                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   13                                                       
CONECT    6    4   15                                                       
CONECT    7   10   16                                                       
CONECT    8   11   17                                                       
CONECT    9   12   14                                                       
CONECT   10    7   19                                                       
CONECT   11    8   19                                                       
CONECT   12    9   21                                                       
CONECT   13    5   14   15                                                  
CONECT   14    9   13   18                                                  
CONECT   15    6   13   20                                                  
CONECT   16    7   20   22                                                  
CONECT   17    8   21   23                                                  
CONECT   18   14   19   21                                                  
CONECT   19    2   10   11   18                                             
CONECT   20   15   16                                                       
CONECT   21   12   17   18                                                  
CONECT   22   16                                                            
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

Download
3D PDB for NP0334013 (3-Oxo-14,15-dehydrorhazinilam)
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SMILES for NP0334013 (3-Oxo-14,15-dehydrorhazinilam)
CC[C@@]12CCC(O)=NC3=CC=CC=C3C3=C1N(C=C3)C(=O)C=C2
Download
INCHI for NP0334013 (3-Oxo-14,15-dehydrorhazinilam)
InChI=1S/C19H18N2O2/c1-2-19-10-7-16(22)20-15-6-4-3-5-13(15)14-9-12-21(18(14)19)17(23)8-11-19/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,20,22)/t19-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H18N2O2
Average Mass306.3650 Da
Monoisotopic Mass306.13683 Da
IUPAC Name(12S)-12-ethyl-9-hydroxy-8,16-diazatetracyclo[10.6.1.0²,⁷.0¹⁶,¹⁹]nonadeca-1(19),2,4,6,8,13,17-heptaen-15-one
Traditional Name(12S)-12-ethyl-9-hydroxy-8,16-diazatetracyclo[10.6.1.0²,⁷.0¹⁶,¹⁹]nonadeca-1(19),2,4,6,8,13,17-heptaen-15-one
CAS Registry NumberNot Available
SMILES
CC[C@@]12CCC(O)=NC3=CC=CC=C3C3=C1N(C=C3)C(=O)C=C2
InChI Identifier
InChI=1S/C19H18N2O2/c1-2-19-10-7-16(22)20-15-6-4-3-5-13(15)14-9-12-21(18(14)19)17(23)8-11-19/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,20,22)/t19-/m0/s1
InChI KeyKJVWQAWQDQXSLV-IBGZPJMESA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNot Available
Sub ClassNot Available
Direct ParentBenzenoids  
Alternative Parents
Substituents
  • Benzenoid
    • 

  • Pyrrole
    • 

  • Cyclic carboximidic acid
    • 

  • Heteroaromatic compound
    • 

  • Lactam
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP3.56ALOGPS
logP3.48ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.6ChemAxon
pKa (Strongest Basic)0.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.59 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity91.53 m³·mol⁻¹ChemAxon
Polarizability32.76 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ReferencesNot Available