NP-MRD: Showing NP-Card for Nordracorubin (NP0056065)

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Record Information

Version

2.0

Created at

2022-04-28 01:56:59 UTC

Updated at

2022-04-28 01:56:59 UTC

NP-MRD ID

NP0056065

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nordracorubin

Description

NCIMech_000404 belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Nordracorubin is found in Daemonorops draco and Dracaena draco . Based on a literature review very few articles have been published on NCIMech_000404.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203572D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282203572D          

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M  END
> <DATABASE_ID>
NP0056065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2CC[C@H](OC2=C2C(OC3=CC(=O)C=C4OC(=CC2=C34)C2=CC=CC=C2)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H22O5/c1-33-25-17-28-30(31-21(25)12-13-23(36-31)18-8-4-2-5-9-18)22-16-24(19-10-6-3-7-11-19)34-26-14-20(32)15-27(35-28)29(22)26/h2-11,14-17,23H,12-13H2,1H3/t23-/m0/s1

> <INCHI_KEY>
ZKOTWKIEVACBFM-QHCPKHFHSA-N

> <FORMULA>
C31H22O5

> <MOLECULAR_WEIGHT>
474.512

> <EXACT_MASS>
474.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
51.07217829620118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-9-methoxy-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.170793910333333

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.149706672112501

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
140.71269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-9-methoxy-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

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      -0.504  -0.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.512  -1.249   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.024  -0.958   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.008  -2.704   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.504  -2.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.512  -1.831   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.008  -0.376   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.016   0.788   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.529   0.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.033  -0.958   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.024  -2.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.529  -3.577   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.520  -4.741   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.008  -4.450   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.024  -6.197   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.537  -6.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.041  -7.943   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.033  -9.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.520  -8.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.016  -7.361   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.545  -1.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.553  -0.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.049   1.370   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.537   1.661   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.057   2.534   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.553   3.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.065  -0.376   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.569  -1.831   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.561  -2.995   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.049  -2.704   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.065  -4.450   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.578  -4.741   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.082  -6.197   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.073  -7.361   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.561  -7.070   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.057  -5.614   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    5                                                       
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   10   22   30                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23    9                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   21                                                       
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₂O₅

Average Mass

474.5120 Da

Monoisotopic Mass

474.14672 Da

IUPAC Name

(5S)-9-methoxy-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one

Traditional Name

(5S)-9-methoxy-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one

CAS Registry Number

Not Available

SMILES

COC1=C2CC[C@H](OC2=C2C(OC3=CC(=O)C=C4OC(=CC2=C34)C2=CC=CC=C2)=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C31H22O5/c1-33-25-17-28-30(31-21(25)12-13-23(36-31)18-8-4-2-5-9-18)22-16-24(19-10-6-3-7-11-19)34-26-14-20(32)15-27(35-28)29(22)26/h2-11,14-17,23H,12-13H2,1H3/t23-/m0/s1

InChI Key

ZKOTWKIEVACBFM-QHCPKHFHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Daemonorops draco	Plant	KNApSAcK
Dracaena draco	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Pyranoflavonoid
5-methoxyflavonoid-skeleton
Flavan
Dibenzopyran
Xanthene
Chromane
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Cyclic ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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
logP	5.02	ALOGPS
logP	5.17	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	3.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	140.71 m³·mol⁻¹	ChemAxon
Polarizability	51.07 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

5145125

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6713100

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Nordracorubin (NP0056065)

MOL for NP0056065 (Nordracorubin)

3D MOL for NP0056065 (Nordracorubin)

3D SDF for NP0056065 (Nordracorubin)

3D-SDF for NP0056065 (Nordracorubin)

PDB for NP0056065 (Nordracorubin)

3D PDB for NP0056065 (Nordracorubin)

SMILES for NP0056065 (Nordracorubin)

INCHI for NP0056065 (Nordracorubin)

Structure for NP0056065 (Nordracorubin)

3D Structure for NP0056065 (Nordracorubin)