NP-MRD: Showing NP-Card for Daldinin B1 (NP0083944)

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Record Information

Version

2.0

Created at

2022-04-29 04:49:43 UTC

Updated at

2022-04-29 04:49:43 UTC

NP-MRD ID

NP0083944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daldinin B1

Description

3,7-Dimethyl-6,8-dioxo-4,6,7,8-tetrahydro-3H-2-benzopyran-7-yl hexadecanoate belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Daldinin B1 is found in Daldinia concentrica . Based on a literature review very few articles have been published on 3,7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydro-3H-2-benzopyran-7-yl hexadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206492D          

 32 33  0  0  0  0            999 V2000
   -6.3037    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    3.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5151    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292206492D          

 32 33  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0083944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1(C)C(=O)C=C2CC(C)OC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)32-27(3)24(28)19-22-18-21(2)31-20-23(22)26(27)30/h19-21H,4-18H2,1-3H3

> <INCHI_KEY>
NOZFBBMXHIVLNO-UHFFFAOYSA-N

> <FORMULA>
C27H42O5

> <MOLECULAR_WEIGHT>
446.628

> <EXACT_MASS>
446.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.91468521998064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydro-3H-2-benzopyran-7-yl hexadecanoate

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
7.617521701666666

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121976721481428

> <JCHEM_PKA_STRONGEST_BASIC>
-4.787708288743763

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
127.75279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyl-6,8-dioxo-3,4-dihydro-2-benzopyran-7-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -11.767   4.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.250   4.702   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.260   5.881   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -7.744   5.614   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.217   4.167   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.701   3.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.174   2.452   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.840   3.222   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.506   2.452   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.173   3.222   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.161   2.452   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.495   3.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.828   2.452   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.162   3.222   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.496   2.452   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.829   3.222   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.163   2.452   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.497   3.222   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.830   2.452   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.164   3.222   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.498   2.452   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.831   3.222   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.165   2.452   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.499   3.222   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.506   0.912   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.184   1.273   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.711   5.079   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.207   2.987   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.724   3.255   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.680   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.164   1.273   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.637  -0.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8   26   31                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    9                                                            
CONECT   26    7                                                            
CONECT   27    6                                                            
CONECT   28    5   29   30                                                  
CONECT   29   28    2                                                       
CONECT   30   28   31                                                       
CONECT   31   30    7   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
3,7-Dimethyl-6,8-dioxo-4,6,7,8-tetrahydro-3H-2-benzopyran-7-yl hexadecanoic acid	Generator

Chemical Formula

C₂₇H₄₂O₅

Average Mass

446.6280 Da

Monoisotopic Mass

446.30322 Da

IUPAC Name

3,7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydro-3H-2-benzopyran-7-yl hexadecanoate

Traditional Name

3,7-dimethyl-6,8-dioxo-3,4-dihydro-2-benzopyran-7-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC1(C)C(=O)C=C2CC(C)OC=C2C1=O

InChI Identifier

InChI=1S/C27H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)32-27(3)24(28)19-22-18-21(2)31-20-23(22)26(27)30/h19-21H,4-18H2,1-3H3

InChI Key

NOZFBBMXHIVLNO-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 concentrica	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

Not Available

Direct Parent

Benzopyrans

Alternative Parents

Substituents

Benzopyran
Fatty acid ester
Cyclohexenone
Alpha-acyloxy ketone
Fatty acyl
Vinylogous ester
Carboxylic acid ester
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	7.04	ALOGPS
logP	7.62	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	127.75 m³·mol⁻¹	ChemAxon
Polarizability	53.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

C00052995

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

85135542

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Daldinin B1 (NP0083944)

MOL for NP0083944 (Daldinin B1)

3D MOL for NP0083944 (Daldinin B1)

3D SDF for NP0083944 (Daldinin B1)

3D-SDF for NP0083944 (Daldinin B1)

PDB for NP0083944 (Daldinin B1)

3D PDB for NP0083944 (Daldinin B1)

SMILES for NP0083944 (Daldinin B1)

INCHI for NP0083944 (Daldinin B1)

Structure for NP0083944 (Daldinin B1)

3D Structure for NP0083944 (Daldinin B1)