NP-MRD: Showing NP-Card for prenylemestrin G (NP0332110)

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Record Information

Version

1.0

Created at

2023-11-14 16:08:39 UTC

Updated at

2024-05-03 22:27:37 UTC

NP-MRD ID

NP0332110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

prenylemestrin G

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11142316082D          

 48 53  0  0  1  0            999 V2000
   -0.4717    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    1.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6416   -1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0900   -0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 47  1  0  0  0  0
 38 48  2  0  0  0  0
M  END


  Mrv2104 11142316082D          

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    0.1059    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    1.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0332110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](OC(=O)C3=CC(OC4=CC(C=O)=CC=C4O)=C(OC)C=C3)C=COC=C1[C@@H](O)[C@@]13S[C@H](CS[C@@H](N(C)C1=O)C(=O)N23)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H32N2O11S2/c1-31(2,41)24-15-46-28-27(38)34-25-18(26(37)32(34,47-24)30(40)33(28)3)14-43-10-9-21(25)45-29(39)17-6-8-20(42-4)23(12-17)44-22-11-16(13-35)5-7-19(22)36/h5-14,21,24-26,28,36-37,41H,15H2,1-4H3/t21-,24+,25-,26+,28+,32+/m0/s1

> <INCHI_KEY>
PZWBWWIGGSZQRF-YLLWUXFMSA-N

> <FORMULA>
C32H32N2O11S2

> <MOLECULAR_WEIGHT>
684.73

> <EXACT_MASS>
684.144752206

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
66.71146672156355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,8S,9S,12R,15S)-2-hydroxy-15-(2-hydroxypropan-2-yl)-18-methyl-11,17-dioxo-5-oxa-13,16-dithia-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>
2.129795982

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.075884206792653

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.270731520884452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9411025829462654

> <JCHEM_POLAR_SURFACE_AREA>
172.37

> <JCHEM_REFRACTIVITY>
172.17900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,8S,9S,12R,15S)-2-hydroxy-15-(2-hydroxypropan-2-yl)-18-methyl-11,17-dioxo-5-oxa-13,16-dithia-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                                 14-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-NOV-23         0                                  
HETATM    1  O   UNK     0      -0.881   0.048   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.198   1.148   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.503   2.564   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.973   3.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.854   0.369   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.325  -0.380   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.064  -1.898   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.867  -0.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.203  -0.943   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.635  -0.375   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.084   1.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.212   2.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.676   2.477   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.109   3.909   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.065   5.116   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.498   6.548   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.974   6.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.407   8.204   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.883   8.429   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.316   9.861   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.272  11.068   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.705  12.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.661  13.707   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.185  13.482   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.182  12.724   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.775  11.517   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.207  10.085   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.164   8.878   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.363   9.411   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.796  10.843   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.752  12.050   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.887   9.187   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.454   7.755   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.589   4.892   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.632   1.345   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.105   2.792   0.000  0.00  0.00           H+0
HETATM   37  N   UNK     0       3.046   1.548   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.496   3.066   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.901   3.345   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0       1.083   1.766   0.000  0.00  0.00           S+0
HETATM   41  C   UNK     0       0.427   0.089   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.050  -1.422   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.235  -2.405   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.421  -3.388   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.218  -1.219   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.253  -3.590   0.000  0.00  0.00           C+0
HETATM   47  S   UNK     0       1.472  -1.239   0.000  0.00  0.00           S+0
HETATM   48  O   UNK     0       3.486   4.246   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3                                                            
CONECT    5    2    6   37   47                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27                                                            
CONECT   29   18   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   16                                                       
CONECT   34   15                                                            
CONECT   35   13    8   36   37                                             
CONECT   36   35                                                            
CONECT   37    5   35   38                                                  
CONECT   38   37   39   48                                                  
CONECT   39   38    3   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   42    5                                                       
CONECT   48   38                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂N₂O₁₁S₂

Average Mass

684.7300 Da

Monoisotopic Mass

684.14475 Da

IUPAC Name

(1R,2R,8S,9S,12R,15S)-2-hydroxy-15-(2-hydroxypropan-2-yl)-18-methyl-11,17-dioxo-5-oxa-13,16-dithia-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

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@@H](OC(=O)C3=CC(OC4=CC(C=O)=CC=C4O)=C(OC)C=C3)C=COC=C1[C@@H](O)[C@@]13S[C@H](CS[C@@H](N(C)C1=O)C(=O)N23)C(C)(C)O

InChI Identifier

InChI=1S/C32H32N2O11S2/c1-31(2,41)24-15-46-28-27(38)34-25-18(26(37)32(34,47-24)30(40)33(28)3)14-43-10-9-21(25)45-29(39)17-6-8-20(42-4)23(12-17)44-22-11-16(13-35)5-7-19(22)36/h5-14,21,24-26,28,36-37,41H,15H2,1-4H3/t21-,24+,25-,26+,28+,32+/m0/s1

InChI Key

PZWBWWIGGSZQRF-YLLWUXFMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.203706235, CDCl₃, simulated)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
nidulans		Not Available

Chemical Taxonomy

Classification

Not classified

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	2.13	ChemAxon
pKa (Strongest Acidic)	6.27	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	172.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.18 m³·mol⁻¹	ChemAxon
Polarizability	66.71 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

Not Available

References

General References

Not Available

Showing NP-Card for prenylemestrin G (NP0332110)

MOL for NP0332110 (prenylemestrin G)

3D MOL for NP0332110 (prenylemestrin G)

3D SDF for NP0332110 (prenylemestrin G)

3D-SDF for NP0332110 (prenylemestrin G)

PDB for NP0332110 (prenylemestrin G)

3D PDB for NP0332110 (prenylemestrin G)

SMILES for NP0332110 (prenylemestrin G)

INCHI for NP0332110 (prenylemestrin G)

Structure for NP0332110 (prenylemestrin G)

3D Structure for NP0332110 (prenylemestrin G)