NP-MRD: Showing NP-Card for Dihydroxyaflavinine (NP0140828)

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Record Information

Version

2.0

Created at

2022-06-29 21:53:53 UTC

Updated at

2022-06-29 21:53:53 UTC

NP-MRD ID

NP0140828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dihydroxyaflavinine

Description

Dihydroxyaflavinine belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Dihydroxyaflavinine was first documented in 2017 (PMID: 28442441). Based on a literature review very few articles have been published on Dihydroxyaflavinine (PMID: 33929720).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223532D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223532D          

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M  END
> <DATABASE_ID>
NP0140828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CO)C1=C([C@@H]2[C@H](C)C[C@@H](O)[C@@]3(C)[C@H](C)CC[C@H](O)C23CC1)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO3/c1-16-13-24(32)27(4)18(3)9-10-23(31)28(27)12-11-19(17(2)15-30)25(26(16)28)21-14-29-22-8-6-5-7-20(21)22/h5-8,14,16-18,23-24,26,29-32H,9-13,15H2,1-4H3/t16-,17-,18-,23+,24-,26+,27-,28?/m1/s1

> <INCHI_KEY>
ZMEZVDUXYBOYTB-KNFQJDNVSA-N

> <FORMULA>
C28H39NO3

> <MOLECULAR_WEIGHT>
437.624

> <EXACT_MASS>
437.29299412

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.018  -3.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.311  -2.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.791  -3.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.834  -1.786   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.097   0.101   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.755   4.755   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.231   6.220   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.771   6.220   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.801   7.364   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.308   7.044   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.784   5.579   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.753   4.435   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.247   4.755   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.005  -1.531   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.492   0.753   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7   11   15                                             
CONECT    7    6    2    8   31                                             
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   12   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   20                                                  
CONECT   29   10                                                            
CONECT   30    8                                                            
CONECT   31    7                                                            
CONECT   32    5                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₉NO₃

Average Mass

437.6240 Da

Monoisotopic Mass

437.29299 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CO)C1=C([C@@H]2[C@H](C)C[C@@H](O)[C@@]3(C)[C@H](C)CC[C@H](O)C23CC1)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C28H39NO3/c1-16-13-24(32)27(4)18(3)9-10-23(31)28(27)12-11-19(17(2)15-30)25(26(16)28)21-14-29-22-8-6-5-7-20(21)22/h5-8,14,16-18,23-24,26,29-32H,9-13,15H2,1-4H3/t16-,17-,18-,23+,24-,26+,27-,28?/m1/s1

InChI Key

ZMEZVDUXYBOYTB-KNFQJDNVSA-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
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Cyclic alcohol
Pyrrole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
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

138083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156857

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chang PK, Scharfenstein LL, Li RW, Arroyo-Manzanares N, De Saeger S, Diana Di Mavungu J: Aspergillus flavus aswA, a gene homolog of Aspergillus nidulans oefC, regulates sclerotial development and biosynthesis of sclerotium-associated secondary metabolites. Fungal Genet Biol. 2017 Jul;104:29-37. doi: 10.1016/j.fgb.2017.04.006. Epub 2017 Apr 22. [PubMed:28442441 ]
Balbinot RB, de Oliveira JAM, Bernardi DI, Polli AD, Polonio JC, Cabral MRP, Zanqueta EB, Endo EH, Meneguello JE, Cardoso RF, Azevedo JL, Dias Filho BP, Nakamura TU, do Carmo MRB, Sarragiotto MH, Pamphile JA, Baldoqui DC: Chromolaena laevigata (Asteraceae) as a source of endophytic non-aflatoxigenic Aspergillus flavus: chemical profile in different culture conditions and biological applications. Braz J Microbiol. 2021 Sep;52(3):1201-1214. doi: 10.1007/s42770-021-00502-6. Epub 2021 Apr 30. [PubMed:33929720 ]

Showing NP-Card for Dihydroxyaflavinine (NP0140828)

MOL for NP0140828 (Dihydroxyaflavinine)

3D MOL for NP0140828 (Dihydroxyaflavinine)

3D SDF for NP0140828 (Dihydroxyaflavinine)

3D-SDF for NP0140828 (Dihydroxyaflavinine)

PDB for NP0140828 (Dihydroxyaflavinine)

3D PDB for NP0140828 (Dihydroxyaflavinine)

SMILES for NP0140828 (Dihydroxyaflavinine)

INCHI for NP0140828 (Dihydroxyaflavinine)

Structure for NP0140828 (Dihydroxyaflavinine)

3D Structure for NP0140828 (Dihydroxyaflavinine)