NP-MRD: Showing NP-Card for 2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one (NP0327484)

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Record Information

Version

2.0

Created at

2022-09-12 10:06:15 UTC

Updated at

2022-09-12 10:06:16 UTC

NP-MRD ID

NP0327484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one

Description

2,15,20-Trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]Tricosa-6(14),7,12-trien-11-one 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 2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]Tricosa-6(14),7,12-trien-11-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212062D          

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M  END

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M  END


  Mrv1652309122212062D          

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M  END
> <DATABASE_ID>
NP0327484

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O9/c1-11-12-10-31-20(28)14(12)18(30-6)15-16(27)19-22(4)7-8-24(29)33-21(2,3)25(22,34-24)13(26)9-23(19,5)32-17(11)15/h13,16,19,26-27,29H,7-10H2,1-6H3

> <INCHI_KEY>
PUKOIDBGERLELO-UHFFFAOYSA-N

> <FORMULA>
C25H32O9

> <MOLECULAR_WEIGHT>
476.522

> <EXACT_MASS>
476.20463261

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.778754200481956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-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-11-one

> <JCHEM_LOGP>
1.7376247463333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.091030116887001

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.316578893832077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3312698437735326

> <JCHEM_POLAR_SURFACE_AREA>
123.91000000000003

> <JCHEM_REFRACTIVITY>
119.06719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-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-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-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       3.863  -0.611   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.107  -2.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.364  -3.649   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.916  -3.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.467  -2.606   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.311  -3.623   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.118  -1.070   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.386   0.044   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.551   1.061   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.701   2.086   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.664   2.126   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.181   1.601   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.404  -0.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.618   0.922   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.466  -0.265   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.482  -1.555   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.608  -2.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.182  -3.066   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.546  -2.680   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.896  -1.523   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.592  -0.149   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.500   0.938   0.000  0.00  0.00           C+0
HETATM   34  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   33                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   30                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14   15   30                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24   27                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   12   18   25                                             
CONECT   25   24                                                            
CONECT   26   20   27                                                       
CONECT   27   26   18   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   13    8                                                       
CONECT   31    5   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    4   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₉

Average Mass

476.5220 Da

Monoisotopic Mass

476.20463 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H32O9/c1-11-12-10-31-20(28)14(12)18(30-6)15-16(27)19-22(4)7-8-24(29)33-21(2,3)25(22,34-24)13(26)9-23(19,5)32-17(11)15/h13,16,19,26-27,29H,7-10H2,1-6H3

InChI Key

PUKOIDBGERLELO-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
Oxepane
Alkyl aryl ether
Benzenoid
Oxane
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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

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

163063830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one (NP0327484)

MOL for NP0327484 (2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one)

3D MOL for NP0327484 (2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one)

3D SDF for NP0327484 (2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one)

3D-SDF for NP0327484 (2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one)

PDB for NP0327484 (2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one)

3D PDB for NP0327484 (2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one)

SMILES for NP0327484 (2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one)

INCHI for NP0327484 (2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one)

Structure for NP0327484 (2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one)

3D Structure for NP0327484 (2,15,20-trihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one)