NP-MRD: Showing NP-Card for (2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one (NP0184850)

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Record Information

Version

1.0

Created at

2022-09-04 00:05:01 UTC

Updated at

2022-09-04 00:05:01 UTC

NP-MRD ID

NP0184850

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one

Description

Dracotanoside C belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one is found in Dracocephalum tanguticum. It was first documented in 2022 (PMID: 36057448). Based on a literature review a significant number of articles have been published on dracotanoside C (PMID: 36057446) (PMID: 36057391) (PMID: 36057429) (PMID: 36057415).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202052D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042202052D          

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    0.9018    3.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    4.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    5.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    5.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    5.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -0.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -0.6379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -1.3995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6837   -2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -0.9870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1126   -1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -0.1620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1126    0.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 10 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  2  0  0  0  0
  6 35  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0184850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](OC2=CC=C(C=C2)[C@H]2CCCN(CCCN=C(O)CCN2)C(=O)\C=C/C2=CC=CC=C2)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H41N3O7/c1-21-28(37)29(38)30(39)31(40-21)41-24-13-11-23(12-14-24)25-9-5-19-34(20-6-17-33-26(35)16-18-32-25)27(36)15-10-22-7-3-2-4-8-22/h2-4,7-8,10-15,21,25,28-32,37-39H,5-6,9,16-20H2,1H3,(H,33,35)/b15-10-/t21-,25-,28-,29+,30+,31+/m1/s1

> <INCHI_KEY>
HMNHBXZMWVCOIJ-WHDGBOEQSA-N

> <FORMULA>
C31H41N3O7

> <MOLECULAR_WEIGHT>
567.683

> <EXACT_MASS>
567.294450672

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.021439379561976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-1-[(10R)-6-hydroxy-10-(4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one

> <JCHEM_LOGP>
-0.26528275279736885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.213678366486228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6566073248433306

> <JCHEM_PKA_STRONGEST_BASIC>
8.358988325414089

> <JCHEM_POLAR_SURFACE_AREA>
144.08

> <JCHEM_REFRACTIVITY>
154.6953

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-1-[(10R)-6-hydroxy-10-(4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.876   2.008   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.876   0.468   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.542  -0.302   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.542  -1.842   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.209  -2.612   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.875  -1.842   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.875  -0.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.541   0.468   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.208  -0.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.126   0.468   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.050   1.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.533   2.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.069   2.774   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.445   3.747   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.270   5.277   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.858   5.891   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.508   6.193   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.334   7.723   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.921   8.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.683   7.421   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.271   8.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.096   9.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  10.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.747   9.867   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.870   3.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.078   1.638   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.504   1.055   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.712  -0.471   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.494  -1.414   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.702  -2.940   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.069  -0.831   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.851  -1.774   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.426  -1.191   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.208  -1.842   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.541  -2.612   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.876  -2.612   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.876  -4.152   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.210  -1.842   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.544  -2.612   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.210  -0.302   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.544   0.468   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   34                                                  
CONECT   10    9   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   14   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   10                                                       
CONECT   34    9   35                                                       
CONECT   35   34    6                                                       
CONECT   36    4   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    2   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₁N₃O₇

Average Mass

567.6830 Da

Monoisotopic Mass

567.29445 Da

IUPAC Name

(2Z)-1-[(10R)-6-hydroxy-10-(4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one

Traditional Name

(2Z)-1-[(10R)-6-hydroxy-10-(4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](OC2=CC=C(C=C2)[C@H]2CCCN(CCCN=C(O)CCN2)C(=O)\C=C/C2=CC=CC=C2)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C31H41N3O7/c1-21-28(37)29(38)30(39)31(40-21)41-24-13-11-23(12-14-24)25-9-5-19-34(20-6-17-33-26(35)16-18-32-25)27(36)15-10-22-7-3-2-4-8-22/h2-4,7-8,10-15,21,25,28-32,37-39H,5-6,9,16-20H2,1H3,(H,33,35)/b15-10-/t21-,25-,28-,29+,30+,31+/m1/s1

InChI Key

HMNHBXZMWVCOIJ-WHDGBOEQSA-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
Dracocephalum tanguticum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Fatty acyl glycoside
Macrolactam
Alkyl glycoside
Hexose monosaccharide
Cinnamic acid or derivatives
O-glycosyl compound
Beta amino acid or derivatives
Styrene
Phenol ether
Phenoxy compound
Aralkylamine
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Oxane
Fatty acyl
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Lactam
Carboxamide group
Acetal
Oxacycle
Carboxylic acid derivative
Azacycle
Secondary aliphatic amine
Organoheterocyclic compound
Secondary amine
Polyol
Carbonyl group
Alcohol
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.27	ChemAxon
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.08 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	154.7 m³·mol⁻¹	ChemAxon
Polarizability	61.02 Å³	ChemAxon
Number of Rings	4	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

C00047440

Chemspider ID

24621970

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45273476

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
Nyman AL, Jivani S, Jazwa A, Heath E, Redmon PB, Sinha B, Hayat MJ, Eriksen MP: Student tobacco use, secondhand smoke exposure, and policy beliefs before and after implementation of a tobacco-free campus policy: Analysis of five U.S. college and university campuses. Prev Med. 2022 Oct;163:107238. doi: 10.1016/j.ypmed.2022.107238. Epub 2022 Aug 31. [PubMed:36057391 ]
Zhang Y, Ni M, Zhang P, Bai Y, Zhou B, Zheng J, Cui Z: Identification and functional characterization of C-type lectins and crustins provide new insights into the immune response of Portunus trituberculatus. Fish Shellfish Immunol. 2022 Oct;129:170-181. doi: 10.1016/j.fsi.2022.08.070. Epub 2022 Aug 31. [PubMed:36057429 ]
Kawamata T, Tanino Y, Nikaido T, Minemura H, Sato Y, Togawa R, Watanabe N, Yamada R, Sato R, Onuma T, Tomita H, Saito M, Rikimaru M, Suzuki Y, Tsukada Y, Nakamura K, Kanemitsu K, Iseki K, Shibata Y: Clinical effect of early administration of tocilizumab following the initiation of corticosteroid therapy for patients with COVID-19. J Infect Chemother. 2022 Dec;28(12):1639-1644. doi: 10.1016/j.jiac.2022.08.021. Epub 2022 Aug 31. [PubMed:36057415 ]
LOTUS database [Link]

Showing NP-Card for (2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one (NP0184850)

MOL for NP0184850 ((2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one)

3D MOL for NP0184850 ((2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one)

3D SDF for NP0184850 ((2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one)

3D-SDF for NP0184850 ((2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one)

PDB for NP0184850 ((2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one)

3D PDB for NP0184850 ((2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one)

SMILES for NP0184850 ((2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one)

INCHI for NP0184850 ((2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one)

Structure for NP0184850 ((2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one)

3D Structure for NP0184850 ((2z)-1-[(10r)-6-hydroxy-10-(4-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1,5,9-triazacyclotridec-5-en-1-yl]-3-phenylprop-2-en-1-one)