NP-MRD: Showing NP-Card for 8-Methyldihydrochelerythrine (NP0335567)

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Record Information

Version

2.0

Created at

2024-09-11 02:12:03 UTC

Updated at

2024-09-11 02:12:04 UTC

NP-MRD ID

NP0335567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-Methyldihydrochelerythrine

Description

Based on a literature review very few articles have been published on 8-Methyldihydrochelerythrine.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304442D          

 27 31  0  0  0  0            999 V2000
    2.2587    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840   -0.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
M  END


  Mrv2104 05262304442D          

 27 31  0  0  0  0            999 V2000
    2.2587    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840   -0.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2C)C2=CC3=C(OCO3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H21NO4/c1-12-20-14(7-8-17(24-3)22(20)25-4)15-6-5-13-9-18-19(27-11-26-18)10-16(13)21(15)23(12)2/h5-10,12H,11H2,1-4H3

> <INCHI_KEY>
NDRJOHZGHCUTCQ-UHFFFAOYNA-N

> <FORMULA>
C22H21NO4

> <MOLECULAR_WEIGHT>
363.413

> <EXACT_MASS>
363.14705816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96429409060702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene

> <JCHEM_LOGP>
4.193685055666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2867509975568012

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
103.73969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene

> <JCHEM_VEBER_RULE>
0

$$$$

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       4.216   1.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.456   1.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.678   0.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.064   2.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.495  -4.282   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.013  -3.866   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.048  -3.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.565  -2.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.080  -3.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.319  -0.639   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.288  -1.216   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.872   0.611   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.597  -3.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.150  -1.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.632  -2.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.217  -1.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.185  -1.123   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.182  -2.548   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.802  -1.056   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.770  -0.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.735  -1.298   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.287  -0.048   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.354   0.195   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -0.298  -0.707   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.907   1.445   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.719  -2.647   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.103  -0.233   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    6   13                                                       
CONECT    6    5   15                                                       
CONECT    7    8   14                                                       
CONECT    8    7   17                                                       
CONECT    9   13   18                                                       
CONECT   10   16   19                                                       
CONECT   11   26   27                                                       
CONECT   12    1   20   23                                                  
CONECT   13    5    9   16                                                  
CONECT   14    7   15   20                                                  
CONECT   15    6   14   21                                                  
CONECT   16   10   13   21                                                  
CONECT   17    8   22   24                                                  
CONECT   18    9   19   26                                                  
CONECT   19   10   18   27                                                  
CONECT   20   12   14   22                                                  
CONECT   21   15   16   23                                                  
CONECT   22   17   20   25                                                  
CONECT   23    2   12   21                                                  
CONECT   24    3   17                                                       
CONECT   25    4   22                                                       
CONECT   26   11   18                                                       
CONECT   27   11   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₁NO₄

Average Mass

363.4130 Da

Monoisotopic Mass

363.14706 Da

IUPAC Name

17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene

Traditional Name

17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2C)C2=CC3=C(OCO3)C=C2C=C1

InChI Identifier

InChI=1/C22H21NO4/c1-12-20-14(7-8-17(24-3)22(20)25-4)15-6-5-13-9-18-19(27-11-26-18)10-16(13)21(15)23(12)2/h5-10,12H,11H2,1-4H3

InChI Key

NDRJOHZGHCUTCQ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.19	ChemAxon
pKa (Strongest Basic)	2.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.74 m³·mol⁻¹	ChemAxon
Polarizability	39.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 8-Methyldihydrochelerythrine (NP0335567)

MOL for NP0335567 (8-Methyldihydrochelerythrine)

3D MOL for NP0335567 (8-Methyldihydrochelerythrine)

3D SDF for NP0335567 (8-Methyldihydrochelerythrine)

3D-SDF for NP0335567 (8-Methyldihydrochelerythrine)

PDB for NP0335567 (8-Methyldihydrochelerythrine)

3D PDB for NP0335567 (8-Methyldihydrochelerythrine)

SMILES for NP0335567 (8-Methyldihydrochelerythrine)

INCHI for NP0335567 (8-Methyldihydrochelerythrine)

Structure for NP0335567 (8-Methyldihydrochelerythrine)

3D Structure for NP0335567 (8-Methyldihydrochelerythrine)