NP-MRD: Showing NP-Card for 3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one (NP0311949)

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Record Information

Version

2.0

Created at

2022-09-11 08:17:55 UTC

Updated at

2022-09-11 08:17:55 UTC

NP-MRD ID

NP0311949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one

Description

3,9-Dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]Tetracosa-2,5,7,14-tetraen-4-one belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]Tetracosa-2,5,7,14-tetraen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210172D          

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     RDKit          3D

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M  END


  Mrv1652309112210172D          

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 16 17  2  0  0  0  0
 17 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  2  0  0  0  0
 17 22  1  0  0  0  0
 11 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CCC(C)C=C(C)CC(C)CC(C)C3(O)OC4=CC(=O)C(O)=C(C(O2)C(C)C1C)C4=C3

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O5/c1-15-8-9-24-20(6)19(5)21(7)28(33-24)26-22-14-29(32,34-25(22)13-23(30)27(26)31)18(4)12-17(3)11-16(2)10-15/h10,13-15,17-21,24,28,31-32H,8-9,11-12H2,1-7H3

> <INCHI_KEY>
KWKITCKAXYJDML-UHFFFAOYSA-N

> <FORMULA>
C29H42O5

> <MOLECULAR_WEIGHT>
470.65

> <EXACT_MASS>
470.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.60678150913322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-4-one

> <JCHEM_LOGP>
5.6575209353333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.691952146851886

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.914888951110894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8281452005197094

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
138.24810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      18.584   1.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.170   0.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.405  -0.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.227  -1.578   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.463  -2.497   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.813  -2.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.578  -1.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.164  -1.880   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.928  -0.960   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.514  -1.571   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.279  -0.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.771  -0.963   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.286  -2.424   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.747   0.188   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.239  -0.123   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.231   1.650   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.740   1.961   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.517   3.290   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.050   3.018   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.871   4.548   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.871   1.489   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.457   0.878   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.463   3.629   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.642   5.158   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.699   2.709   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.113   3.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.291   4.849   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.348   2.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.336  -3.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.922  -3.711   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.572  -4.020   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.393  -5.549   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.985  -3.409   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.221  -4.328   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   23                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   17   11                                                  
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    2                                                       
CONECT   29   10   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    8   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₅

Average Mass

470.6500 Da

Monoisotopic Mass

470.30322 Da

IUPAC Name

3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-4-one

Traditional Name

3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-4-one

CAS Registry Number

Not Available

SMILES

CC1C2CCC(C)C=C(C)CC(C)CC(C)C3(O)OC4=CC(=O)C(O)=C(C(O2)C(C)C1C)C4=C3

InChI Identifier

InChI=1S/C29H42O5/c1-15-8-9-24-20(6)19(5)21(7)28(33-24)26-22-14-29(32,34-25(22)13-23(30)27(26)31)18(4)12-17(3)11-16(2)10-15/h10,13-15,17-21,24,28,31-32H,8-9,11-12H2,1-7H3

InChI Key

KWKITCKAXYJDML-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 benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Oxane
Vinylogous ester
Dihydrofuran
Cyclic ketone
Ketone
Hemiacetal
Oxacycle
Ether
Enol
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.66	ChemAxon
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	138.25 m³·mol⁻¹	ChemAxon
Polarizability	53.61 Å³	ChemAxon
Number of Rings	4	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

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

162882227

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one (NP0311949)

MOL for NP0311949 (3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one)

3D MOL for NP0311949 (3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one)

3D SDF for NP0311949 (3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one)

3D-SDF for NP0311949 (3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one)

PDB for NP0311949 (3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one)

3D PDB for NP0311949 (3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one)

SMILES for NP0311949 (3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one)

INCHI for NP0311949 (3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one)

Structure for NP0311949 (3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one)

3D Structure for NP0311949 (3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1⁶,⁹.0²,⁷]tetracosa-2,5,7,14-tetraen-4-one)