NP-MRD: Showing NP-Card for 18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione (NP0212500)

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Record Information

Version

2.0

Created at

2022-09-05 11:11:21 UTC

Updated at

2022-09-05 11:11:21 UTC

NP-MRD ID

NP0212500

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione

Description

18-Ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]Pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on 18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]Pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213112D          

 38 43  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052213112D          

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  5  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
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
  9 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212500

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(C)(O)CN2C(C)=CC3=C4C(=CC(=O)C5=C(OC6OC(C)C(OC)C(O)C56O)C4=O)C(=O)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO10/c1-6-15-19-17-12(7-10(2)28(19)9-26(4,33)38-15)16-13(20(17)30)8-14(29)18-23(21(16)31)37-25-27(18,34)24(32)22(35-5)11(3)36-25/h7-8,11,15,22,24-25,32-34H,6,9H2,1-5H3

> <INCHI_KEY>
ZUGQHQPKYXLART-UHFFFAOYSA-N

> <FORMULA>
C27H29NO10

> <MOLECULAR_WEIGHT>
527.526

> <EXACT_MASS>
527.179146138

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.66398753278912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0^{3,11}.0^{5,10}.0^{16,25}.0^{17,22}]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione

> <JCHEM_LOGP>
-0.29994229166666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.983680716175762

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.121401051778367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7545987558552523

> <JCHEM_POLAR_SURFACE_AREA>
152.06

> <JCHEM_REFRACTIVITY>
135.91029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0^{3,11}.0^{5,10}.0^{16,25}.0^{17,22}]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.415   9.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.468   8.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.045   6.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.570   6.454   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.148   5.026   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.454   5.843   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.179   3.883   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.201   3.812   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.676   4.026   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.728   2.812   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.306   1.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.203   3.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.625   4.452   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.178   4.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.942   4.060   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.233   2.548   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.453   4.454   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.833   5.864   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.548   7.227   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.630   8.464   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.060   7.518   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.231   6.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.711   6.943   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.237   8.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.573   5.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.098   5.453   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.301   5.709   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.783   7.172   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.974   4.204   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.304   3.428   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.493   3.735   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.633   4.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.100   4.301   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.306   6.275   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.446   7.311   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.913   6.841   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.161   6.745   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.487   8.250   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   30                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   14   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   13   26                                                  
CONECT   26   25    3    9                                                  
CONECT   27   18   28   29   37                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29   17                                                       
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   27   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₉NO₁₀

Average Mass

527.5260 Da

Monoisotopic Mass

527.17915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1OC(C)(O)CN2C(C)=CC3=C4C(=CC(=O)C5=C(OC6OC(C)C(OC)C(O)C56O)C4=O)C(=O)C3=C12

InChI Identifier

InChI=1S/C27H29NO10/c1-6-15-19-17-12(7-10(2)28(19)9-26(4,33)38-15)16-13(20(17)30)8-14(29)18-23(21(16)31)37-25-27(18,34)24(32)22(35-5)11(3)36-25/h7-8,11,15,22,24-25,32-34H,6,9H2,1-5H3

InChI Key

ZUGQHQPKYXLART-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 furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Dihydropyridine
Pyran
Oxazinane
Oxane
Morpholine
Monosaccharide
Vinylogous ester
Vinylogous amide
Tertiary alcohol
Furan
Dihydrofuran
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Hemiacetal
1,2-diol
Oxacycle
Azacycle
Polyol
Ether
Enamine
Dialkyl ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.3	ChemAxon
pKa (Strongest Acidic)	11.12	ChemAxon
pKa (Strongest Basic)	-3.8	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

163192619

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione (NP0212500)

MOL for NP0212500 (18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione)

3D MOL for NP0212500 (18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione)

3D SDF for NP0212500 (18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione)

3D-SDF for NP0212500 (18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione)

PDB for NP0212500 (18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione)

3D PDB for NP0212500 (18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione)

SMILES for NP0212500 (18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione)

INCHI for NP0212500 (18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione)

Structure for NP0212500 (18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione)

3D Structure for NP0212500 (18-ethyl-9,10,20-trihydroxy-8-methoxy-7,20,23-trimethyl-4,6,19-trioxa-22-azahexacyclo[12.11.0.0³,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]pentacosa-1(25),3(11),13,16,23-pentaene-2,12,15-trione)