NP-MRD: Showing NP-Card for Saptomycin G (NP0061527)

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Record Information

Version

2.0

Created at

2022-04-28 06:18:16 UTC

Updated at

2022-04-28 06:18:16 UTC

NP-MRD ID

NP0061527

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saptomycin G

Description

(2S,3R,4R,6R)-6-{2-[(2Z)-but-2-en-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Saptomycin G is found in Streptomyces sp. HP530. Based on a literature review very few articles have been published on (2S,3R,4R,6R)-6-{2-[(2Z)-but-2-en-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208182D          

 42 46  0  0  1  0            999 V2000
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 30 42  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282208182D          

 42 46  0  0  1  0            999 V2000
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    6.3854   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -1.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6555   -2.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8453   -2.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3052   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -2.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524   -2.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -3.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -4.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  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
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 15 27  1  0  0  0  0
 28  1  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 32 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 30 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061527

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=CC=C([C@H]5C[C@](C)([C@@H](OC(C)=O)[C@H](C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C33H35NO8/c1-9-15(2)23-13-22(36)25-16(3)12-21-27(31(25)42-23)30(39)26-20(28(21)37)11-10-19(29(26)38)24-14-33(6,34(7)8)32(17(4)40-24)41-18(5)35/h9-13,17,24,32,38H,14H2,1-8H3/b15-9-/t17-,24+,32-,33+/m0/s1

> <INCHI_KEY>
XGMBNEZILDKAFX-AYZRZEKSSA-N

> <FORMULA>
C33H35NO8

> <MOLECULAR_WEIGHT>
573.642

> <EXACT_MASS>
573.236267091

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.96985761468093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,6R)-6-{2-[(2Z)-but-2-en-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.384037785935068

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.306876285469727

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.03798852047348

> <JCHEM_PKA_STRONGEST_BASIC>
7.749473851059668

> <JCHEM_POLAR_SURFACE_AREA>
119.44

> <JCHEM_REFRACTIVITY>
159.58589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,6R)-6-{2-[(2Z)-but-2-en-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.383  -2.140   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.342   3.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.342  -0.394   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.683   3.098   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.326  -2.140   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -3.304   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.846  -3.013   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.187  -2.431   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   4.844   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.407  -1.558   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.919  -1.267   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.928  -2.431   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.424  -3.887   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.911  -4.178   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.903  -3.013   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.149  -5.699   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       9.783  -5.226   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.311  -4.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.127  -6.727   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.432  -5.051   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.928  -6.506   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.936  -7.670   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.415  -6.797   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.440  -2.140   0.000  0.00  0.00           C+0
CONECT    1    2    6   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   15                                                            
CONECT   28    1   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   42                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   31   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   30                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4R,6R)-6-{2-[(2Z)-but-2-en-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₃H₃₅NO₈

Average Mass

573.6420 Da

Monoisotopic Mass

573.23627 Da

IUPAC Name

(2S,3R,4R,6R)-6-{2-[(2Z)-but-2-en-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

Traditional Name

(2S,3R,4R,6R)-6-{2-[(2Z)-but-2-en-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=CC=C([C@H]5C[C@](C)([C@@H](OC(C)=O)[C@H](C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1

InChI Identifier

InChI=1S/C33H35NO8/c1-9-15(2)23-13-22(36)25-16(3)12-21-27(31(25)42-23)30(39)26-20(28(21)37)11-10-19(29(26)38)24-14-33(6,34(7)8)32(17(4)40-24)41-18(5)35/h9-13,17,24,32,38H,14H2,1-8H3/b15-9-/t17-,24+,32-,33+/m0/s1

InChI Key

XGMBNEZILDKAFX-AYZRZEKSSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces sp. HP530	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Naphthopyranone
Naphthopyran
Chromone
1-benzopyran
Benzopyran
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Pyranone
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Tertiary aliphatic amine
Tertiary amine
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	4.28	ALOGPS
logP	4.38	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	7.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	119.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	159.59 m³·mol⁻¹	ChemAxon
Polarizability	62.97 Å³	ChemAxon
Number of Rings	5	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

Not Available

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

162904607

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Saptomycin G (NP0061527)

MOL for NP0061527 (Saptomycin G)

3D MOL for NP0061527 (Saptomycin G)

3D SDF for NP0061527 (Saptomycin G)

3D-SDF for NP0061527 (Saptomycin G)

PDB for NP0061527 (Saptomycin G)

3D PDB for NP0061527 (Saptomycin G)

SMILES for NP0061527 (Saptomycin G)

INCHI for NP0061527 (Saptomycin G)

Structure for NP0061527 (Saptomycin G)

3D Structure for NP0061527 (Saptomycin G)