NP-MRD: Showing NP-Card for 4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione (NP0240015)

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Record Information

Version

2.0

Created at

2022-09-06 23:43:33 UTC

Updated at

2022-09-06 23:43:34 UTC

NP-MRD ID

NP0240015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione

Description

4,13-Dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]Icosa-1(18),7,15(19),16-tetraene-14,20-dione belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]Icosa-1(18),7,15(19),16-tetraene-14,20-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201432D          

 33 35  0  0  0  0            999 V2000
    4.7534    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    0.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    0.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    3.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    2.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    0.2913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    3.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4640    4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1198    2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    2.0615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855    1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 26  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
M  END

     RDKit          3D

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    5.5271    0.0346    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0423    1.2661    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    2.2853    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    3.0861    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    4.1035    2.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.8315    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.8222   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    1.0397   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    1.9179   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28  4  1  0
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 23 59  1  0
M  END


  Mrv1652309072201432D          

 33 35  0  0  0  0            999 V2000
    4.7534    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5467    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2415    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    0.2913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0240015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C1CC=C(C)CCC(Cl)C(C)(C)OC2=CC(O)=C3C(=O)C(C)(Cl)C(O)(C1)C(=O)C3=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H32Cl2O5/c1-14(2)16-9-7-15(3)8-10-20(27)24(4,5)33-17-11-18-21(19(29)12-17)23(31)25(6,28)26(32,13-16)22(18)30/h7,11-12,20,29,32H,8-10,13H2,1-6H3

> <INCHI_KEY>
OGKULKCQQIVNDI-UHFFFAOYSA-N

> <FORMULA>
C26H32Cl2O5

> <MOLECULAR_WEIGHT>
495.44

> <EXACT_MASS>
494.1626795

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.82270712426132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0^{15,19}]icosa-1(18),7,15(19),16-tetraene-14,20-dione

> <JCHEM_LOGP>
6.259370044666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.636434426867428

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.991955707480181

> <JCHEM_PKA_STRONGEST_BASIC>
-4.278815453719562

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
132.25939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0^{15,19}]icosa-1(18),7,15(19),16-tetraene-14,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.873   0.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.570   1.488   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.510  -0.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.148  -0.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.685   0.068   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.417  -1.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.970  -1.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.597  -2.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.167  -0.194   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.449   1.169   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.362   0.078   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.524   2.272   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.925   1.634   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.662   3.952   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.025   4.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.085   6.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.557   6.610   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.257   5.785   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.892   6.499   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.321   4.246   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.020   3.421   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.344   4.135   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.085   1.883   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.451   1.765   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       0.324   0.544   0.000  0.00  0.00          Cl+0
HETATM   26  O   UNK     0       6.447   6.926   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.750   6.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.333   7.530   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.255   5.778   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.690   4.566   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0       6.328   3.848   0.000  0.00  0.00          Cl+0
HETATM   32  C   UNK     0       8.993   3.744   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.933   2.205   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   12   23                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   10   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   16   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32    2                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂Cl₂O₅

Average Mass

495.4400 Da

Monoisotopic Mass

494.16268 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=C1CC=C(C)CCC(Cl)C(C)(C)OC2=CC(O)=C3C(=O)C(C)(Cl)C(O)(C1)C(=O)C3=C2

InChI Identifier

InChI=1S/C26H32Cl2O5/c1-14(2)16-9-7-15(3)8-10-20(27)24(4,5)33-17-11-18-21(19(29)12-17)23(31)25(6,28)26(32,13-16)22(18)30/h7,11-12,20,29,32H,8-10,13H2,1-6H3

InChI Key

OGKULKCQQIVNDI-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Naphthoquinone
Naphthalene
Tetralin
Quinone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Alpha-haloketone
Alpha-chloroketone
Vinylogous acid
Tertiary alcohol
Chlorohydrin
Halohydrin
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Alkyl chloride
Organic oxygen compound
Alcohol
Alkyl halide
Organooxygen 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

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

72682249

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione (NP0240015)

MOL for NP0240015 (4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione)

3D MOL for NP0240015 (4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione)

3D SDF for NP0240015 (4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione)

3D-SDF for NP0240015 (4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione)

PDB for NP0240015 (4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione)

3D PDB for NP0240015 (4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione)

SMILES for NP0240015 (4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione)

INCHI for NP0240015 (4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione)

Structure for NP0240015 (4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione)

3D Structure for NP0240015 (4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0¹⁵,¹⁹]icosa-1(17),7,15,18-tetraene-14,20-dione)