NP-MRD: Showing NP-Card for (2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone (NP0174778)

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Record Information

Version

2.0

Created at

2022-09-03 12:06:00 UTC

Updated at

2022-09-03 12:06:00 UTC

NP-MRD ID

NP0174778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone

Description

Auricin belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Auricin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone is found in Kitasatospora aureofaciens. (2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone was first documented in 2016 (PMID: 26685675). Based on a literature review a small amount of articles have been published on auricin (PMID: 35269603) (PMID: 31349574) (PMID: 29496832) (PMID: 29155332).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214062D          

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M  END

     RDKit          3D

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  Mrv1652309032214062D          

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    2.3260    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    1.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758   -4.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262   -4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816   -3.9307    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC(=O)[C@@H](OC2CCC(C(C)O2)N(C)C)[C@]2(O[C@@H]3CC(=O)O[C@@H]3C3=C2C(=O)C2=C(O)C=CC=C2C3=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO10/c1-12-10-17(31)27(37-20-9-8-15(29(3)4)13(2)35-20)28(38-12)23-22(26-18(39-28)11-19(32)36-26)24(33)14-6-5-7-16(30)21(14)25(23)34/h5-7,12-13,15,18,20,26-27,30H,8-11H2,1-4H3/t12-,13?,15?,18-,20?,26+,27-,28+/m1/s1

> <INCHI_KEY>
DIESPMSGQPRWLG-VLKAYIDRSA-N

> <FORMULA>
C28H31NO10

> <MOLECULAR_WEIGHT>
541.553

> <EXACT_MASS>
541.194796202

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.52329706922126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,6R,11'R,15'R)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.3859549789592633

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.467406865150597

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.689682589871053

> <JCHEM_PKA_STRONGEST_BASIC>
8.347315031355544

> <JCHEM_POLAR_SURFACE_AREA>
137.90000000000003

> <JCHEM_REFRACTIVITY>
134.25499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6R,11'R,15'R)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      13.580  -4.732   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.076  -5.063   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.037  -3.925   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.533  -4.256   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.495  -3.118   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.991  -3.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.525  -4.917   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.563  -6.054   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.021  -5.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.983  -4.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.479  -4.440   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.449  -2.642   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.953  -2.312   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.457  -1.981   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.923  -0.513   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.325   0.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.154   1.653   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.291   2.691   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.645   1.963   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.884   0.624   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.380   0.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.914  -1.174   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.410  -1.505   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.944  -2.973   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.372  -0.367   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.868  -0.698   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.402  -2.166   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.170   0.440   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.295   1.907   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.800   2.238   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.838   1.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.342   1.431   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.808   2.899   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.067  -5.724   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.106  -6.861   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.610  -6.530   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      12.648  -7.668   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.182  -9.136   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.152  -7.337   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14   22                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   13   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   25   32                                                  
CONECT   32   31   21   33                                                  
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    2   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₁NO₁₀

Average Mass

541.5530 Da

Monoisotopic Mass

541.19480 Da

IUPAC Name

(2S,3R,6R,11'R,15'R)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC(=O)[C@@H](OC2CCC(C(C)O2)N(C)C)[C@]2(O[C@@H]3CC(=O)O[C@@H]3C3=C2C(=O)C2=C(O)C=CC=C2C3=O)O1

InChI Identifier

InChI=1S/C28H31NO10/c1-12-10-17(31)27(37-20-9-8-15(29(3)4)13(2)35-20)28(38-12)23-22(26-18(39-28)11-19(32)36-26)24(33)14-6-5-7-16(30)21(14)25(23)34/h5-7,12-13,15,18,20,26-27,30H,8-11H2,1-4H3/t12-,13?,15?,18-,20?,26+,27-,28+/m1/s1

InChI Key

DIESPMSGQPRWLG-VLKAYIDRSA-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
Kitasatospora aureofaciens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Benzoisochromanequinone
Naphthopyranone
Naphthopyran
Naphthoquinone
Naphthalene
Furopyran
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Pyranone
Benzenoid
Pyran
Oxane
Gamma butyrolactone
Vinylogous acid
Tetrahydrofuran
Furan
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
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	2.24	ALOGPS
logP	2.39	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	8.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.26 m³·mol⁻¹	ChemAxon
Polarizability	54.52 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00001845

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

154573709

PDB ID

Not Available

ChEBI ID

156301

Good Scents ID

Not Available

References

General References

Novakova R, Mingyar E, Feckova L, Homerova D, Csolleiova D, Rezuchova B, Sevcikova B, Javorova R, Kormanec J: A New Family of Transcriptional Regulators Activating Biosynthetic Gene Clusters for Secondary Metabolites. Int J Mol Sci. 2022 Feb 23;23(5):2455. doi: 10.3390/ijms23052455. [PubMed:35269603 ]
Matulova M, Feckova L, Novakova R, Mingyar E, Csolleiova D, Zduriencikova M, Sedlak J, Patoprsty V, Sasinkova V, Uhliarikova I, Sevcikova B, Rezuchova B, Homerova D, Kormanec J: A Structural Analysis of the Angucycline-Like Antibiotic Auricin from Streptomyces lavendulae Subsp. Lavendulae CCM 3239 Revealed Its High Similarity to Griseusins. Antibiotics (Basel). 2019 Jul 25;8(3):102. doi: 10.3390/antibiotics8030102. [PubMed:31349574 ]
Busche T, Novakova R, Al'Dilaimi A, Homerova D, Feckova L, Rezuchova B, Mingyar E, Csolleiova D, Bekeova C, Winkler A, Sevcikova B, Kalinowski J, Kormanec J, Ruckert C: Complete Genome Sequence of Streptomyces lavendulae subsp. lavendulae CCM 3239 (Formerly "Streptomyces aureofaciens CCM 3239"), a Producer of the Angucycline-Type Antibiotic Auricin. Genome Announc. 2018 Mar 1;6(9):e00103-18. doi: 10.1128/genomeA.00103-18. [PubMed:29496832 ]
Mingyar E, Novakova R, Knirschova R, Feckova L, Bekeova C, Kormanec J: Unusual features of the large linear plasmid pSA3239 from Streptomyces aureofaciens CCM 3239. Gene. 2018 Feb 5;642:313-323. doi: 10.1016/j.gene.2017.11.046. Epub 2017 Nov 17. [PubMed:29155332 ]
Bekeova C, Rehakova A, Feckova L, Vlckova S, Novakova R, Mingyar E, Kormanec J: Characterisation of the genes involved in the biosynthesis and attachment of the aminodeoxysugar D-forosamine in the auricin gene cluster of Streptomyces aureofaciens CCM3239. Appl Microbiol Biotechnol. 2016 Apr;100(7):3177-95. doi: 10.1007/s00253-015-7214-9. Epub 2015 Dec 19. [PubMed:26685675 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone (NP0174778)

MOL for NP0174778 ((2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone)

3D MOL for NP0174778 ((2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone)

3D SDF for NP0174778 ((2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone)

3D-SDF for NP0174778 ((2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone)

PDB for NP0174778 ((2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone)

3D PDB for NP0174778 ((2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone)

SMILES for NP0174778 ((2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone)

INCHI for NP0174778 ((2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone)

Structure for NP0174778 ((2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone)

3D Structure for NP0174778 ((2s,3r,6r,11'r,15'r)-3-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraene-2',4,9',13'-tetrone)