NP-MRD: Showing NP-Card for 2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate (NP0147389)

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Record Information

Version

2.0

Created at

2022-09-02 02:59:05 UTC

Updated at

2022-09-02 02:59:05 UTC

NP-MRD ID

NP0147389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate

Description

2-Hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]Tricosa-6(14),7,12-trien-15-yl acetate belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on 2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]Tricosa-6(14),7,12-trien-15-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204592D          

 38 43  0  0  0  0            999 V2000
    4.6293    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893    1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5126   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7092    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 37  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022204592D          

 38 43  0  0  0  0            999 V2000
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   -0.8615   -1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    1.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 16 34  1  0  0  0  0
  8 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0147389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)OCC2=C(C)C2=C1C(OC(C)=O)C1C(C)(CC(O)C34OC(CCC13C)(OC)OC4(C)C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O10/c1-13-15-12-34-23(31)17(15)20(32-7)18-19(13)36-26(6)11-16(30)28-24(3,4)37-27(33-8,38-28)10-9-25(28,5)22(26)21(18)35-14(2)29/h16,21-22,30H,9-12H2,1-8H3

> <INCHI_KEY>
LAWHMUYVIUCKNM-UHFFFAOYSA-N

> <FORMULA>
C28H36O10

> <MOLECULAR_WEIGHT>
532.586

> <EXACT_MASS>
532.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.83941090067928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0^{1,17}.0^{4,16}.0^{6,14}.0^{8,12}]tricosa-6(14),7,12-trien-15-yl acetate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.821876660333336

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.950203353404305

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.287945710286046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3312741366991494

> <JCHEM_POLAR_SURFACE_AREA>
118.98000000000002

> <JCHEM_REFRACTIVITY>
132.9699

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0^{1,17}.0^{4,16}.0^{6,14}.0^{8,12}]tricosa-6(14),7,12-trien-15-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.641   3.276   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.447   2.305   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.691   0.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.130   0.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.374  -1.285   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.179  -2.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.424  -3.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.740  -1.708   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.496  -0.188   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.057   0.361   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.813   1.882   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.008   2.853   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.763   4.374   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.494   3.255   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.863  -0.611   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.107  -2.131   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.364  -3.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.916  -3.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.467  -2.606   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.311  -3.623   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.118  -1.070   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.386   0.044   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.551   1.061   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.701   2.086   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.163   1.602   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.664   2.126   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.181   1.601   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.404  -0.026   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.618   0.922   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.466  -0.265   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.482  -1.555   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.608  -2.605   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.182  -3.066   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.546  -2.680   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.896  -1.523   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.592  -0.149   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.500   0.938   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.738   2.459   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   34                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   28                                                  
CONECT   16   15   17   18   34                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28   31                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   26   30                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   15   21   29                                             
CONECT   29   28                                                            
CONECT   30   23   31                                                       
CONECT   31   30   21   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   16    8                                                       
CONECT   35    5   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    4   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0,.0,.0,.0,]tricosa-6(14),7,12-trien-15-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₆O₁₀

Average Mass

532.5860 Da

Monoisotopic Mass

532.23085 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)OCC2=C(C)C2=C1C(OC(C)=O)C1C(C)(CC(O)C34OC(CCC13C)(OC)OC4(C)C)O2

InChI Identifier

InChI=1S/C28H36O10/c1-13-15-12-34-23(31)17(15)20(32-7)18-19(13)36-26(6)11-16(30)28-24(3,4)37-27(33-8,38-28)10-9-25(28,5)22(26)21(18)35-14(2)29/h16,21-22,30H,9-12H2,1-8H3

InChI Key

LAWHMUYVIUCKNM-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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Isobenzofuranone
Phthalide
Isocoumaran
Anisole
Alkyl aryl ether
Carboxylic acid orthoester
Ortho ester
Oxepane
Dicarboxylic acid or derivatives
Oxane
Benzenoid
Meta-dioxolane
Cyclic alcohol
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organic oxygen 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	2.6	ALOGPS
logS	-4	ALOGPS

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

76418321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate (NP0147389)

MOL for NP0147389 (2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate)

3D MOL for NP0147389 (2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate)

3D SDF for NP0147389 (2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate)

3D-SDF for NP0147389 (2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate)

PDB for NP0147389 (2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate)

3D PDB for NP0147389 (2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate)

SMILES for NP0147389 (2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate)

INCHI for NP0147389 (2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate)

Structure for NP0147389 (2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate)

3D Structure for NP0147389 (2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-15-yl acetate)