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Showing NP-Card for Murrayamine D (NP0070135)

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Record Information
Version2.0
Created at2022-04-28 15:24:10 UTC
Updated at2022-04-28 15:24:11 UTC
NP-MRD IDNP0070135
Secondary Accession NumbersNone
Natural Product Identification
Common NameMurrayamine D
Description(1S,16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]Icosa-2,5(10),6,8,11,13-hexaen-7-ol belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Murrayamine D is found in Murraya euchrestifolia. Based on a literature review very few articles have been published on (1S,16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]Icosa-2,5(10),6,8,11,13-hexaen-7-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0070135 (Murrayamine D)


  Mrv1652304282217242D          

 26 30  0  0  1  0            999 V2000
    1.6400   -3.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   -1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -3.7484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5620   -4.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3152   -3.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -2.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -2.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5022   -1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398   -1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -4.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -5.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -5.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -3.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -3.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -4.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -4.1333    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  6  0  0  0
 11 14  1  1  0  0  0
  8 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
Download

3D MOL for NP0070135 (Murrayamine D)

Download
3D SDF for NP0070135 (Murrayamine D)

  Mrv1652304282217242D          

 26 30  0  0  1  0            999 V2000
    1.6400   -3.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   -1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -3.7484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5620   -4.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3152   -3.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -2.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -2.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5022   -1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398   -1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -4.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -5.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -5.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -3.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -3.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -4.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -4.1333    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  6  0  0  0
 11 14  1  1  0  0  0
  8 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1CC[C@]2(C)C[C@@H]1C1=C(O2)C(C)=CC2=C1NC1=C2C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO2/c1-12(2)15-7-8-23(4)11-18(15)20-21-17(9-13(3)22(20)26-23)16-6-5-14(25)10-19(16)24-21/h5-6,9-10,15,18,24-25H,1,7-8,11H2,2-4H3/t15-,18+,23-/m1/s1

> <INCHI_KEY>
ZKOSIPSQLPPPOR-KFCXZAFISA-N

> <FORMULA>
C23H25NO2

> <MOLECULAR_WEIGHT>
347.458

> <EXACT_MASS>
347.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.719673609742756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-15-oxa-4-azapentacyclo[14.3.1.0^{2,14}.0^{3,11}.0^{5,10}]icosa-2(14),3(11),5(10),6,8,12-hexaen-7-ol

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
5.341455991

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.792873654603838

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.82577517251069

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8892185870140565

> <JCHEM_POLAR_SURFACE_AREA>
45.25

> <JCHEM_REFRACTIVITY>
104.67120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-15-oxa-4-azapentacyclo[14.3.1.0^{2,14}.0^{3,11}.0^{5,10}]icosa-2(14),3(11),5(10),6,8,12-hexaen-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0070135 (Murrayamine D)
Download
PDB for NP0070135 (Murrayamine D)
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       3.061  -5.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.090  -4.639   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.640  -3.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.161  -2.957   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.132  -4.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.582  -5.591   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.211  -6.997   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.649  -7.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.055  -6.918   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.605  -5.479   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.976  -4.074   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.537  -3.524   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.228  -5.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034  -2.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.692  -9.086   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.046  -9.819   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.380  -9.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.710  -1.519   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.653  -5.193   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.736  -6.731   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.225  -7.127   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.554  -7.572   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.927  -6.875   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.010  -5.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.720  -4.496   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.217  -7.716   0.000  0.00  0.00           O+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11    5                                                       
CONECT   13   11    7                                                       
CONECT   14   11                                                            
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    4                                                            
CONECT   19    2   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20    1                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   19                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

Download
3D PDB for NP0070135 (Murrayamine D)
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SMILES for NP0070135 (Murrayamine D)
CC(=C)[C@H]1CC[C@]2(C)C[C@@H]1C1=C(O2)C(C)=CC2=C1NC1=C2C=CC(O)=C1
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INCHI for NP0070135 (Murrayamine D)
InChI=1S/C23H25NO2/c1-12(2)15-7-8-23(4)11-18(15)20-21-17(9-13(3)22(20)26-23)16-6-5-14(25)10-19(16)24-21/h5-6,9-10,15,18,24-25H,1,7-8,11H2,2-4H3/t15-,18+,23-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC23H25NO2
Average Mass347.4580 Da
Monoisotopic Mass347.18853 Da
IUPAC Name(1S,16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-15-oxa-4-azapentacyclo[14.3.1.0^{2,14}.0^{3,11}.0^{5,10}]icosa-2(14),3(11),5(10),6,8,12-hexaen-7-ol
Traditional Name(1S,16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-15-oxa-4-azapentacyclo[14.3.1.0^{2,14}.0^{3,11}.0^{5,10}]icosa-2(14),3(11),5(10),6,8,12-hexaen-7-ol
CAS Registry NumberNot Available
SMILES
CC(=C)[C@H]1CC[C@]2(C)C[C@@H]1C1=C(O2)C(C)=CC2=C1NC1=C2C=CC(O)=C1
InChI Identifier
InChI=1S/C23H25NO2/c1-12(2)15-7-8-23(4)11-18(15)20-21-17(9-13(3)22(20)26-23)16-6-5-14(25)10-19(16)24-21/h5-6,9-10,15,18,24-25H,1,7-8,11H2,2-4H3/t15-,18+,23-/m1/s1
InChI KeyZKOSIPSQLPPPOR-KFCXZAFISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Murraya euchrestifoliaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassCarbazoles  
Direct ParentCarbazoles  
Alternative Parents
Substituents
  • Carbazole
    • 

  • Hydroxyindole
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Chromane
    • 

  • Indole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen 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
logP5.29ALOGPS
logP5.34ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)9.83ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area45.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity104.67 m³·mol⁻¹ChemAxon
Polarizability45.72 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 Compound162962569  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available