NP-MRD: Showing NP-Card for Dryocrassin ABBA (NP0138985)

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Record Information

Version

2.0

Created at

2022-06-29 19:34:30 UTC

Updated at

2022-06-29 19:34:30 UTC

NP-MRD ID

NP0138985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dryocrassin ABBA

Description

Dryocrassin ABBA, also known as dryocrassin, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Dryocrassin ABBA is found in Dryopteris crassirhizoma. Dryocrassin ABBA was first documented in 2016 (PMID: 27792196). Based on a literature review a significant number of articles have been published on Dryocrassin ABBA (PMID: 35214108) (PMID: 28282885) (PMID: 33309685) (PMID: 31324565) (PMID: 30728809).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221342D          

 59 62  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0138985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)C1=C(O)C(CC2=C(O)C(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)=C(O)C(C(=O)CCC)=C2O)=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O16/c1-9-11-24(46)28-32(50)18(30(48)20(34(28)52)14-22-36(54)26(16(3)44)40(58)42(5,6)38(22)56)13-19-31(49)21(35(53)29(33(19)51)25(47)12-10-2)15-23-37(55)27(17(4)45)41(59)43(7,8)39(23)57/h48-57H,9-15H2,1-8H3

> <INCHI_KEY>
PRVKSKWNDSLRBY-UHFFFAOYSA-N

> <FORMULA>
C43H48O16

> <MOLECULAR_WEIGHT>
820.841

> <EXACT_MASS>
820.294235466

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
83.41938922343087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetyl-4-{[3-({3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl}methyl)-5-butanoyl-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
7.542671143000003

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.737666734363678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.13577185438853

> <JCHEM_PKA_STRONGEST_BASIC>
-5.026076952841266

> <JCHEM_POLAR_SURFACE_AREA>
304.71999999999997

> <JCHEM_REFRACTIVITY>
218.66760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-4-{[3-({3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl}methyl)-5-butanoyl-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
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HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
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HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
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HETATM   55  C   UNK     0      -6.463 -18.534   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.186 -19.786   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.471 -17.101   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   59                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17   25   26                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   16                                                            
CONECT   26   16                                                            
CONECT   27   15                                                            
CONECT   28    9                                                            
CONECT   29    8   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   58                                                  
CONECT   32   31   33   43                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   33                                                            
CONECT   43   32   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46   57                                                  
CONECT   46   45   47   55   56                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   52                                                  
CONECT   50   49   44   51                                                  
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   46                                                            
CONECT   56   46                                                            
CONECT   57   45                                                            
CONECT   58   31                                                            
CONECT   59    7                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Value	Source
Dryocrassin	MeSH

Chemical Formula

C₄₃H₄₈O₁₆

Average Mass

820.8410 Da

Monoisotopic Mass

820.29424 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(=O)C1=C(O)C(CC2=C(O)C(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)=C(O)C(C(=O)CCC)=C2O)=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C1O

InChI Identifier

InChI=1S/C43H48O16/c1-9-11-24(46)28-32(50)18(30(48)20(34(28)52)14-22-36(54)26(16(3)44)40(58)42(5,6)38(22)56)13-19-31(49)21(35(53)29(33(19)51)25(47)12-10-2)15-23-37(55)27(17(4)45)41(59)43(7,8)39(23)57/h48-57H,9-15H2,1-8H3

InChI Key

PRVKSKWNDSLRBY-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
Dryopteris crassirhizoma	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Alkyl-phenylketone
Diphenylmethane
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phenylketone
Phloroglucinol derivative
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol
Vinylogous acid
Ketone
Cyclic ketone
Enol
Polyol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

2339514

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3082025

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jin YH, Jeon S, Lee J, Kim S, Jang MS, Park CM, Song JH, Kim HR, Kwon S: Anticoronaviral Activity of the Natural Phloroglucinols, Dryocrassin ABBA and Filixic Acid ABA from the Rhizome of Dryopteris crassirhizoma by Targeting the Main Protease of SARS-CoV-2. Pharmaceutics. 2022 Feb 8;14(2):376. doi: 10.3390/pharmaceutics14020376. [PubMed:35214108 ]
Wang J, Yan YT, Fu SZ, Peng B, Bao LL, Zhang YL, Hu JH, Zeng ZP, Geng DH, Gao ZP: Anti-Influenza Virus (H5N1) Activity Screening on the Phloroglucinols from Rhizomes of Dryopteris crassirhizoma. Molecules. 2017 Mar 8;22(3):431. doi: 10.3390/molecules22030431. [PubMed:28282885 ]
Lv H, Fang T, Kong F, Wang J, Deng X, Yu Q, Sun M, Liang X: Dryocrassin ABBA ameliorates Streptococcus pneumoniae-induced infection in vitro through inhibiting Streptococcus pneumoniae growth and neutralizing pneumolysin activity. Microb Pathog. 2021 Jan;150:104683. doi: 10.1016/j.micpath.2020.104683. Epub 2020 Dec 9. [PubMed:33309685 ]
Hou B, Liu Z, Yang XB, Zhu WF, Li JY, Yang L, Reng FC, Lv YF, Hu JM, Liao GY, Zhou J: Total synthesis of dryocrassin ABBA and its analogues with potential inhibitory activity against drug-resistant neuraminidases. Bioorg Med Chem. 2019 Sep 1;27(17):3846-3852. doi: 10.1016/j.bmc.2019.07.013. Epub 2019 Jul 8. [PubMed:31324565 ]
Li B, Jin Y, Xiang H, Mu D, Yang P, Li X, Zhong L, Cao J, Xu D, Gong Q, Wang T, Wang L, Wang D: An Inhibitory Effect of Dryocrassin ABBA on Staphylococcus aureus vWbp That Protects Mice From Pneumonia. Front Microbiol. 2019 Jan 23;10:7. doi: 10.3389/fmicb.2019.00007. eCollection 2019. [PubMed:30728809 ]
Zhang B, Wang X, Wang L, Chen S, Shi D, Wang H: Molecular Mechanism of the Flavonoid Natural Product Dryocrassin ABBA against Staphylococcus aureus Sortase A. Molecules. 2016 Oct 26;21(11):1428. doi: 10.3390/molecules21111428. [PubMed:27792196 ]

Showing NP-Card for Dryocrassin ABBA (NP0138985)

MOL for NP0138985 (Dryocrassin ABBA)

3D MOL for NP0138985 (Dryocrassin ABBA)

3D SDF for NP0138985 (Dryocrassin ABBA)

3D-SDF for NP0138985 (Dryocrassin ABBA)

PDB for NP0138985 (Dryocrassin ABBA)

3D PDB for NP0138985 (Dryocrassin ABBA)

SMILES for NP0138985 (Dryocrassin ABBA)

INCHI for NP0138985 (Dryocrassin ABBA)

Structure for NP0138985 (Dryocrassin ABBA)

3D Structure for NP0138985 (Dryocrassin ABBA)