NP-MRD: Showing NP-Card for 12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione (NP0286085)

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Record Information

Version

2.0

Created at

2022-09-09 14:31:10 UTC

Updated at

2022-09-09 14:31:10 UTC

NP-MRD ID

NP0286085

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione

Description

7,7'-Dichlorohypericin belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. 12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione is found in Nephroma laevigatum. Based on a literature review very few articles have been published on 7,7'-Dichlorohypericin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216312D          

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M  END

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  Mrv1652309092216312D          

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 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 24 39  1  0  0  0  0
 17 39  1  0  0  0  0
 38 40  1  0  0  0  0
 27 40  1  0  0  0  0
 33 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0286085

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)C2=C(O)C3=C(O)C(Cl)=C(O)C4=C5C(O)=C(Cl)C(O)=C6C(O)=C7C(=O)C=C(C)C8=C7C(=C56)C(=C34)C2=C18

> <INCHI_IDENTIFIER>
InChI=1S/C30H14Cl2O8/c1-5-3-7(33)11-13-9(5)10-6(2)4-8(34)12-14(10)16-15(13)17-19(27(37)23(31)29(39)21(17)25(11)35)20-18(16)22(26(12)36)30(40)24(32)28(20)38/h3-4,35-40H,1-2H3

> <INCHI_KEY>
GVMGQHHCKWJOTF-UHFFFAOYSA-N

> <FORMULA>
C30H14Cl2O8

> <MOLECULAR_WEIGHT>
573.33

> <EXACT_MASS>
572.0065728

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
55.925584159202295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione

> <JCHEM_LOGP>
6.778286375333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.484139310486673

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.939599410537744

> <JCHEM_PKA_STRONGEST_BASIC>
3.5646225729155763

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
150.51800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      13.400   5.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.896   4.535   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.904   3.371   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.400   1.916   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.408   0.752   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.888   1.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.384   0.170   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.392  -0.994   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.871  -0.121   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.367  -1.577   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.376  -2.741   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.855  -1.868   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       7.351  -3.323   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       6.847  -0.703   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -0.994   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.351   0.752   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.343   1.916   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.831   1.625   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.327   0.170   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.822   2.789   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       2.310   2.498   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       4.327   4.244   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.318   5.408   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.839   4.535   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.343   5.990   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   7.154   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.855   6.281   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.359   7.737   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.351   8.901   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.871   8.028   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.880   6.863   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.392   7.154   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.376   5.408   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.384   4.244   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.880   2.789   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.367   2.498   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.863   1.043   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.359   3.662   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.847   3.371   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.863   5.117   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   35                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   37                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   37                                                  
CONECT   17   16   18   39                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   39                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   40                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33    2   35                                                  
CONECT   35   34    6   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36    9   16                                                  
CONECT   38   36   39   40                                                  
CONECT   39   38   24   17                                                  
CONECT   40   38   27   33                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₁₄Cl₂O₈

Average Mass

573.3300 Da

Monoisotopic Mass

572.00657 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C2=C(O)C3=C(O)C(Cl)=C(O)C4=C5C(O)=C(Cl)C(O)=C6C(O)=C7C(=O)C=C(C)C8=C7C(=C56)C(=C34)C2=C18

InChI Identifier

InChI=1S/C30H14Cl2O8/c1-5-3-7(33)11-13-9(5)10-6(2)4-8(34)12-14(10)16-15(13)17-19(27(37)23(31)29(39)21(17)25(11)35)20-18(16)22(26(12)36)30(40)24(32)28(20)38/h3-4,35-40H,1-2H3

InChI Key

GVMGQHHCKWJOTF-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

Species Name	Source	Reference
Nephroma laevigatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzo-e-pyrene
Benzo-a-pyrene
Perylenequinone
Triphenylene
Chrysene
Phenanthrol
Phenanthrene
Anthracene
Chloronaphthalene
1-naphthol
2-naphthol
Aryl halide
Aryl chloride
Vinylogous acid
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

78435934

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136775294

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione (NP0286085)

MOL for NP0286085 (12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione)

3D MOL for NP0286085 (12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione)

3D SDF for NP0286085 (12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione)

3D-SDF for NP0286085 (12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione)

PDB for NP0286085 (12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione)

3D PDB for NP0286085 (12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione)

SMILES for NP0286085 (12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione)

INCHI for NP0286085 (12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione)

Structure for NP0286085 (12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione)

3D Structure for NP0286085 (12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,8,10,12,14(28),15,17,19(27),20,23-tridecaene-7,22-dione)