NP-MRD: Showing NP-Card for (1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate (NP0324864)

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Record Information

Version

1.0

Created at

2022-09-12 05:11:42 UTC

Updated at

2022-09-12 05:11:43 UTC

NP-MRD ID

NP0324864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

Description

Secoemestrin C belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. (1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate is found in Aspergillus foveolatus. It was first documented in 2020 (PMID: 32774707). Based on a literature review a small amount of articles have been published on Secoemestrin C (PMID: 35127381) (PMID: 34067454).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207112D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309122207112D          

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    2.6110   -5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -5.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -6.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -6.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -6.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -6.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 17  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 20 28  1  6  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  6  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC1=CC(C=O)=CC=C1O)C(=O)O[C@H]1C=COC=C2[C@@H](O)[C@@]34SSSS[C@@H](N(C)C3=O)C(=O)N4[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C27H22N2O10S4/c1-28-24-23(33)29-21-15(22(32)27(29,26(28)35)41-43-42-40-24)12-37-8-7-18(21)39-25(34)14-4-6-17(36-2)20(10-14)38-19-9-13(11-30)3-5-16(19)31/h3-12,18,21-22,24,31-32H,1-2H3/t18-,21-,22+,24+,27+/m0/s1

> <INCHI_KEY>
GGRMGMVFFCJIEH-MDCXFTONSA-N

> <FORMULA>
C27H22N2O10S4

> <MOLECULAR_WEIGHT>
662.72

> <EXACT_MASS>
662.015729612

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
61.28614185618976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,8S,9S,12R)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

> <JCHEM_LOGP>
3.453666119666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.882325528957303

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.270731482687866

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6722749972050766

> <JCHEM_POLAR_SURFACE_AREA>
152.14

> <JCHEM_REFRACTIVITY>
159.10809999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,8S,9S,12R)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

> <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  C   UNK     0       3.589  -8.254   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.122  -8.398   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.013  -7.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.371  -5.742   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.261  -4.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.795  -4.629   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.685  -3.373   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.219  -3.516   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.043  -1.973   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.934  -0.717   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.452  -0.975   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.600   0.052   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.513   1.590   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.257   2.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.777   2.054   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.189   0.631   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.599   0.434   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.876  -1.057   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.928  -2.182   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.353  -1.673   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       2.860  -0.975   0.000  0.00  0.00           S+0
HETATM   22  S   UNK     0       2.376   0.590   0.000  0.00  0.00           S+0
HETATM   23  S   UNK     0       3.044   2.079   0.000  0.00  0.00           S+0
HETATM   24  S   UNK     0       4.544   2.760   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0       6.041   2.019   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.756   1.226   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.548   2.181   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       4.288  -0.180   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.763   0.033   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.412   2.815   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.398   4.355   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.437  -6.029   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.546  -7.285   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.189  -8.684   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.298  -9.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.765  -9.797   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.874 -11.053   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.341 -10.910   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.698  -9.510   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.516 -12.453   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.050 -12.596   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.940 -11.340   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.474 -11.483   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   17   26   30                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20   29                                                  
CONECT   29   28                                                            
CONECT   30   25   15   31                                                  
CONECT   31   30                                                            
CONECT   32    6   33                                                       
CONECT   33   32    3   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   35   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₂N₂O₁₀S₄

Average Mass

662.7200 Da

Monoisotopic Mass

662.01573 Da

IUPAC Name

(1R,2R,8S,9S,12R)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

Traditional Name

(1R,2R,8S,9S,12R)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC1=CC(C=O)=CC=C1O)C(=O)O[C@H]1C=COC=C2[C@@H](O)[C@@]34SSSS[C@@H](N(C)C3=O)C(=O)N4[C@H]12

InChI Identifier

InChI=1S/C27H22N2O10S4/c1-28-24-23(33)29-21-15(22(32)27(29,26(28)35)41-43-42-40-24)12-37-8-7-18(21)39-25(34)14-4-6-17(36-2)20(10-14)38-19-9-13(11-30)3-5-16(19)31/h3-12,18,21-22,24,31-32H,1-2H3/t18-,21-,22+,24+,27+/m0/s1

InChI Key

GGRMGMVFFCJIEH-MDCXFTONSA-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
Emericella foveolata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
P-methoxybenzoic acid or derivatives
Diaryl ether
Benzoate ester
Alpha-amino acid or derivatives
Hydroxybenzaldehyde
Thiodioxopiperazine
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
2,5-dioxopiperazine
Phenol ether
Dioxopiperazine
Benzoyl
Benzaldehyde
Anisole
1-hydroxy-2-unsubstituted benzenoid
N-alkylpiperazine
N-methylpiperazine
Aryl-aldehyde
Phenol
Alkyl aryl ether
Piperazine
1,4-diazinane
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
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
logP	3.45	ChemAxon
pKa (Strongest Acidic)	6.27	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.11 m³·mol⁻¹	ChemAxon
Polarizability	61.29 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

78441071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102425906

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang J, Chen M, Wang M, Zhao W, Zhang C, Liu X, Cai M, Qiu Y, Zhang T, Zhou H, Zhao W, Si S, Shao R: The novel ER stress inducer Sec C triggers apoptosis by sulfating ER cysteine residues and degrading YAP via ER stress in pancreatic cancer cells. Acta Pharm Sin B. 2022 Jan;12(1):210-227. doi: 10.1016/j.apsb.2021.07.004. Epub 2021 Jul 11. [PubMed:35127381 ]
Hwang JY, Chung B, Kwon OS, Park SC, Cho E, Oh DC, Shin J, Oh KB: Inhibitory Effects of Epipolythiodioxopiperazine Fungal Metabolites on Isocitrate Lyase in the Glyoxylate Cycle of Candida albicans. Mar Drugs. 2021 May 22;19(6):295. doi: 10.3390/md19060295. [PubMed:34067454 ]
Tan X, Sun L, Li Q, Qi C, Fu C, Zhu H, Yang X, Feng H, Li Y, Zhang Y, Chen G: Secoemestrin C inhibits activation of NKT/conventional T cells and protects against concanavalin A-induced autoimmune hepatitis in mice. Am J Transl Res. 2020 Jul 15;12(7):3389-3401. eCollection 2020. [PubMed:32774707 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate (NP0324864)

MOL for NP0324864 ((1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

3D MOL for NP0324864 ((1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

3D SDF for NP0324864 ((1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

3D-SDF for NP0324864 ((1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

PDB for NP0324864 ((1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

3D PDB for NP0324864 ((1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

SMILES for NP0324864 ((1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

INCHI for NP0324864 ((1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

Structure for NP0324864 ((1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

3D Structure for NP0324864 ((1r,2r,8s,9s,12r)-2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)