NP-MRD: Showing NP-Card for 1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one (NP0271927)

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Record Information

Version

2.0

Created at

2022-09-08 18:22:48 UTC

Updated at

2022-09-08 18:22:48 UTC

NP-MRD ID

NP0271927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one

Description

1-{11,12-Dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]Tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety. 1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one is found in Corydalis bulleyana. Based on a literature review very few articles have been published on 1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]Tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220222D          

 32 37  0  0  0  0            999 V2000
    6.7170   -4.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -3.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -3.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703   -2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0815   -2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0236   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3477    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2925   -1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    3.5555    2.4307    0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082220222D          

 32 37  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0271927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(CC(C)=O)C2=C(C=CC3=C2OCO3)C2(C)C(O)C(O)C3=CC4=C(OCO4)C=C3C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO7/c1-11(26)6-15-19-14(4-5-16-21(19)32-10-29-16)24(2)22(25(15)3)13-8-18-17(30-9-31-18)7-12(13)20(27)23(24)28/h4-5,7-8,15,20,22-23,27-28H,6,9-10H2,1-3H3

> <INCHI_KEY>
UPFJNXYQVCPZIW-UHFFFAOYSA-N

> <FORMULA>
C24H25NO7

> <MOLECULAR_WEIGHT>
439.464

> <EXACT_MASS>
439.163102149

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.61803977323906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one

> <JCHEM_LOGP>
1.7324887983333341

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.544116118926851

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.102066179766325

> <JCHEM_PKA_STRONGEST_BASIC>
4.707332053142212

> <JCHEM_POLAR_SURFACE_AREA>
97.69000000000001

> <JCHEM_REFRACTIVITY>
112.56389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      12.538  -8.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.144  -7.526   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.672  -7.342   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.220  -6.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.825  -4.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.901  -3.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.506  -2.230   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.582  -0.998   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.053  -1.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.448  -2.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.372  -3.830   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.485  -5.090   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.014  -4.636   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.991  -3.096   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.035  -2.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.111  -0.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.640  -0.630   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.716   0.602   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.169  -0.446   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.774   0.971   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.093  -1.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.622  -1.493   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.545  -2.726   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.940  -4.142   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.411  -4.326   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.488  -3.094   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.959  -3.278   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      14.354  -4.694   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      15.277  -5.926   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.100  -5.155   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.422  -4.365   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.079  -2.863   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    7   16   17   27                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   15   28                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   23                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₅NO₇

Average Mass

439.4640 Da

Monoisotopic Mass

439.16310 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C(CC(C)=O)C2=C(C=CC3=C2OCO3)C2(C)C(O)C(O)C3=CC4=C(OCO4)C=C3C12

InChI Identifier

InChI=1S/C24H25NO7/c1-11(26)6-15-19-14(4-5-16-21(19)32-10-29-16)24(2)22(25(15)3)13-8-18-17(30-9-31-18)7-12(13)20(27)23(24)28/h4-5,7-8,15,20,22-23,27-28H,6,9-10H2,1-3H3

InChI Key

UPFJNXYQVCPZIW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Corydalis bulleyana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Hexahydrobenzophenanthridine alkaloids

Direct Parent

Hexahydrobenzophenanthridine alkaloids

Alternative Parents

Substituents

Hexahydrobenzophenanthridine alkaloid skeleton
Benzoquinoline
Phenanthridine
Quinoline
Tetrahydroisoquinoline
Tetralin
Benzodioxole
Aralkylamine
Beta-aminoketone
Benzenoid
1,2-diol
Ketone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Acetal
Organoheterocyclic compound
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

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

163192705

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one (NP0271927)

MOL for NP0271927 (1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one)

3D MOL for NP0271927 (1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one)

3D SDF for NP0271927 (1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one)

3D-SDF for NP0271927 (1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one)

PDB for NP0271927 (1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one)

3D PDB for NP0271927 (1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one)

SMILES for NP0271927 (1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one)

INCHI for NP0271927 (1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one)

Structure for NP0271927 (1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one)

3D Structure for NP0271927 (1-{11,12-dihydroxy-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-yl}propan-2-one)