NP-MRD: Showing NP-Card for 7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione (NP0328015)

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Record Information

Version

2.0

Created at

2022-09-12 11:06:02 UTC

Updated at

2022-09-12 11:06:02 UTC

NP-MRD ID

NP0328015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione

Description

7,15,24,26-Tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]Triaconta-1(28),3(8),4,6,14(19),15,17,21(29),22,24,26-undecaene-9,13,30-trione belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). 7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione is found in Daldinia eschscholtzii. Based on a literature review very few articles have been published on 7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]Triaconta-1(28),3(8),4,6,14(19),15,17,21(29),22,24,26-undecaene-9,13,30-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213062D          

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M  END

     RDKit          3D

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  Mrv1652309122213062D          

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M  END
> <DATABASE_ID>
NP0328015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C2C3=C(C=CC(O)=C13)C13C(=O)C(C4CC(=O)C5=C(O)C=CC=C5C214)C(=O)C1=C(O)C=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O7/c31-17-5-1-3-12-23(17)21(35)11-16-25-27(36)24-13(4-2-6-18(24)32)30(28(25)37)15-8-10-20(34)26-19(33)9-7-14(22(15)26)29(12,16)30/h1-10,16,25,31-34H,11H2

> <INCHI_KEY>
HDLPRNWPQXNMHN-UHFFFAOYSA-N

> <FORMULA>
C30H18O7

> <MOLECULAR_WEIGHT>
490.467

> <EXACT_MASS>
490.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
48.099973134329375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1^{2,10}.0^{2,20}.0^{3,8}.0^{11,20}.0^{14,19}.0^{25,29}]triaconta-1(29),3,5,7,14,16,18,21,23,25,27-undecaene-9,13,30-trione

> <JCHEM_LOGP>
5.074889280666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.515734080337761

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.0409984024986

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6051455450049135

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
143.4402

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1^{2,10}.0^{2,20}.0^{3,8}.0^{11,20}.0^{14,19}.0^{25,29}]triaconta-1(29),3,5,7,14,16,18,21,23,25,27-undecaene-9,13,30-trione

> <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  O   UNK     0       2.121   8.153   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.190   7.044   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.688   7.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.749   6.226   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.286   6.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.864   6.710   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.531   8.098   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.753   5.398   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.292   5.376   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.081   6.698   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.043   4.031   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.254   2.709   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.715   2.731   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.964   4.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.207   3.915   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.311   5.159   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.850   5.108   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.189   2.316   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.242   1.145   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.772  -0.332   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.242  -0.629   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.781  -2.099   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.145   0.501   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.565   0.368   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.954  -1.046   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.599   1.585   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.032   3.101   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.775   3.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.703   1.943   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.540   4.567   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.921   4.519   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.590   3.015   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.122   2.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.985   3.587   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.315   5.091   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.178   6.129   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.783   5.557   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14   16   18   30                                             
CONECT   16   15    5   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   18   23                                                  
CONECT   30   28    4   15   31                                             
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   31    2                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₁₈O₇

Average Mass

490.4670 Da

Monoisotopic Mass

490.10525 Da

IUPAC Name

7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1^{2,10}.0^{2,20}.0^{3,8}.0^{11,20}.0^{14,19}.0^{25,29}]triaconta-1(29),3,5,7,14,16,18,21,23,25,27-undecaene-9,13,30-trione

Traditional Name

7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1^{2,10}.0^{2,20}.0^{3,8}.0^{11,20}.0^{14,19}.0^{25,29}]triaconta-1(29),3,5,7,14,16,18,21,23,25,27-undecaene-9,13,30-trione

CAS Registry Number

Not Available

SMILES

OC1=CC=C2C3=C(C=CC(O)=C13)C13C(=O)C(C4CC(=O)C5=C(O)C=CC=C5C214)C(=O)C1=C(O)C=CC=C31

InChI Identifier

InChI=1S/C30H18O7/c31-17-5-1-3-12-23(17)21(35)11-16-25-27(36)24-13(4-2-6-18(24)32)30(28(25)37)15-8-10-20(34)26-19(33)9-7-14(22(15)26)29(12,16)30/h1-10,16,25,31-34H,11H2

InChI Key

HDLPRNWPQXNMHN-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
Daldinia eschscholtzii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
1-naphthol
Tetralin
Quinone
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
1,3-diketone
1,3-dicarbonyl compound
Vinylogous acid
Ketone
Polyol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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
logP	5.07	ChemAxon
pKa (Strongest Acidic)	8.04	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	143.44 m³·mol⁻¹	ChemAxon
Polarizability	48.1 Å³	ChemAxon
Number of Rings	8	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

75994996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione (NP0328015)

MOL for NP0328015 (7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione)

3D MOL for NP0328015 (7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione)

3D SDF for NP0328015 (7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione)

3D-SDF for NP0328015 (7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione)

PDB for NP0328015 (7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione)

3D PDB for NP0328015 (7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione)

SMILES for NP0328015 (7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione)

INCHI for NP0328015 (7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione)

Structure for NP0328015 (7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione)

3D Structure for NP0328015 (7,15,24,26-tetrahydroxyoctacyclo[19.7.1.1²,¹⁰.0²,²⁰.0³,⁸.0¹¹,²⁰.0¹⁴,¹⁹.0²⁵,²⁹]triaconta-1(28),3,5,7,14,16,18,21(29),22,24,26-undecaene-9,13,30-trione)