NP-MRD: Showing NP-Card for 5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione (NP0198657)

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Record Information

Version

2.0

Created at

2022-09-04 17:08:38 UTC

Updated at

2022-09-04 17:08:39 UTC

NP-MRD ID

NP0198657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione

Description

5-[4-(Dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(11),3(8),4,6-tetraene-2,9,14-trione belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on 5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(11),3(8),4,6-tetraene-2,9,14-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219082D          

 34 38  0  0  0  0            999 V2000
    2.0637   -4.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5096   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -2.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -1.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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M  END


  Mrv1652309042219082D          

 34 38  0  0  0  0            999 V2000
    2.0637   -4.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0198657

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(C1O)N(C)C)C1=CC=C2C(=C1O)C(=O)C1=C(OC2=O)C2OC(=O)CC2OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO9/c1-9-17-21(29)18-12(24(30)34-23(17)22-15(31-9)8-16(26)33-22)6-5-11(20(18)28)14-7-13(25(3)4)19(27)10(2)32-14/h5-6,9-10,13-15,19,22,27-28H,7-8H2,1-4H3

> <INCHI_KEY>
DOGTUFDIMWQYID-UHFFFAOYSA-N

> <FORMULA>
C24H27NO9

> <MOLECULAR_WEIGHT>
473.478

> <EXACT_MASS>
473.168581453

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.4374307494859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(11),3,5,7-tetraene-2,9,14-trione

> <JCHEM_LOGP>
0.030816224826305867

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.608629147088916

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.554836698413651

> <JCHEM_PKA_STRONGEST_BASIC>
8.433453008744936

> <JCHEM_POLAR_SURFACE_AREA>
131.83

> <JCHEM_REFRACTIVITY>
118.36319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(11),3,5,7-tetraene-2,9,14-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.852  -7.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.170  -6.426   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.633  -6.326   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.951  -4.946   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.531  -4.529   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.593  -2.990   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.874  -2.135   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.852  -2.456   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.806  -3.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.343  -3.764   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.997  -2.370   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.495  -2.012   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.822  -0.508   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.708  -2.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.034  -2.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.376  -2.934   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.391  -4.474   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.732  -5.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.058  -4.447   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.400  -5.203   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.725  -4.420   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      14.710  -2.880   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.067  -5.177   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.415  -6.743   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.756  -7.500   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.089  -7.527   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.105  -9.067   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.748  -6.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.065  -5.257   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.081  -6.797   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.724  -4.500   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.530  -5.473   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.887  -6.971   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.025  -5.145   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   18                                                       
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   14   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   10    2                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₇NO₉

Average Mass

473.4780 Da

Monoisotopic Mass

473.16858 Da

IUPAC Name

5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(11),3,5,7-tetraene-2,9,14-trione

Traditional Name

5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(11),3,5,7-tetraene-2,9,14-trione

CAS Registry Number

Not Available

SMILES

CC1OC(CC(C1O)N(C)C)C1=CC=C2C(=C1O)C(=O)C1=C(OC2=O)C2OC(=O)CC2OC1C

InChI Identifier

InChI=1S/C24H27NO9/c1-9-17-21(29)18-12(24(30)34-23(17)22-15(31-9)8-16(26)33-22)6-5-11(20(18)28)14-7-13(25(3)4)19(27)10(2)32-14/h5-6,9-10,13-15,19,22,27-28H,7-8H2,1-4H3

InChI Key

DOGTUFDIMWQYID-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Oxane
Gamma butyrolactone
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	0.031	ChemAxon
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	118.36 m³·mol⁻¹	ChemAxon
Polarizability	48.44 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

162815599

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione (NP0198657)

MOL for NP0198657 (5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione)

3D MOL for NP0198657 (5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione)

3D SDF for NP0198657 (5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione)

3D-SDF for NP0198657 (5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione)

PDB for NP0198657 (5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione)

3D PDB for NP0198657 (5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione)

SMILES for NP0198657 (5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione)

INCHI for NP0198657 (5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione)

Structure for NP0198657 (5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione)

3D Structure for NP0198657 (5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-18-methyl-10,13,17-trioxatetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(11),3,5,7-tetraene-2,9,14-trione)