NP-MRD: Showing NP-Card for Rubescin M (NP0332512)

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Record Information

Version

1.0

Created at

2024-02-15 20:05:27 UTC

Updated at

2024-04-19 10:10:07 UTC

NP-MRD ID

NP0332512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubescin M

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02152420052D          

 45 53  0  0  1  0            999 V2000
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    1.1817   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4620   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8106   -1.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1278   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1493   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 02152420052D          

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M  END
> <DATABASE_ID>
NP0332512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H]3OC[C@]1(C)[C@@H](O)[C@H](Cl)C(=O)[C@]2(C)[C@]12O[C@H]1C[C@@]1(C)[C@@H](C[C@H]4O[C@@]14[C@]2(C)[C@@H]3OC(=O)\C=C\C1=CC=CC=C1)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H37ClO8/c1-30-17-41-25-26(30)32(3,28(39)24(36)27(30)38)35-22(44-35)15-31(2)20(19-12-13-40-16-19)14-21-34(31,43-21)33(35,4)29(25)42-23(37)11-10-18-8-6-5-7-9-18/h5-13,16,20-22,24-27,29,38H,14-15,17H2,1-4H3/b11-10+/t20-,21+,22-,24-,25+,26-,27-,29+,30-,31-,32+,33-,34+,35+/m0/s1

> <INCHI_KEY>
PAWCMXNVBMMTIG-NDPJUTJBSA-N

> <FORMULA>
C35H37ClO8

> <MOLECULAR_WEIGHT>
621.12

> <EXACT_MASS>
620.2176959

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
63.5182548315334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,6S,7S,9R,11R,12S,13S,14R,17R,18R,19S,21S)-19-chloro-7-(furan-3-yl)-18-hydroxy-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{9,11}.0^{17,21}]henicosan-13-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
5.0205922880000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.2423018553467

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.467269124931667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.755197792058573

> <JCHEM_POLAR_SURFACE_AREA>
111.03

> <JCHEM_REFRACTIVITY>
157.62920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,6S,7S,9R,11R,12S,13S,14R,17R,18R,19S,21S)-19-chloro-7-(furan-3-yl)-18-hydroxy-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{9,11}.0^{17,21}]henicosan-13-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-FEB-24         0                                  
HETATM    1  C   UNK     0       1.534  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.206  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.729  -3.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.513  -2.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.239  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667  -4.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.279  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.818  -5.813   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.341  -7.261   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.125  -8.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.149  -7.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.940  -1.723   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.245  -2.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.665  -1.551   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.768  -1.529   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.775  -0.352   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.299   1.096   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.815   1.368   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.338   2.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.854   3.087   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.377   4.535   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.893   4.806   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.886   3.629   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.362   2.181   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.847   1.910   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.306   2.274   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.284  -1.258   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.277  -2.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.754  -3.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.182  -5.363   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.238  -4.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.714  -5.603   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.230  -5.332   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.198  -5.874   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       5.761  -2.707   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       8.793  -2.164   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.209  -1.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.592  -0.319   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.097   0.050   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.786  -3.342   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.302  -3.071   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.262  -4.790   0.000  0.00  0.00           C+0
HETATM   43 Cl   UNK     0      10.255  -5.967   0.000  0.00  0.00          Cl+0
HETATM   44  C   UNK     0       7.746  -5.061   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.223  -6.510   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   34                                             
CONECT    3    2    4   12   13                                             
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    3    4                                                       
CONECT   13    3   14   15   31                                             
CONECT   14   13                                                            
CONECT   15   13   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   17                                                            
CONECT   27   15   28   39                                                  
CONECT   28   27   29   35   36                                             
CONECT   29   28   30   31   44                                             
CONECT   30   29                                                            
CONECT   31   29   13   32   33                                             
CONECT   32   31   33   34                                                  
CONECT   33   32   31                                                       
CONECT   34   32    2                                                       
CONECT   35   28                                                            
CONECT   36   28   37   38   40                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   27                                                       
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   29   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₇ClO₈

Average Mass

621.1200 Da

Monoisotopic Mass

620.21770 Da

IUPAC Name

(1S,2S,4S,6S,7S,9R,11R,12S,13S,14R,17R,18R,19S,21S)-19-chloro-7-(furan-3-yl)-18-hydroxy-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{9,11}.0^{17,21}]henicosan-13-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H]3OC[C@]1(C)[C@@H](O)[C@H](Cl)C(=O)[C@]2(C)[C@]12O[C@H]1C[C@@]1(C)[C@@H](C[C@H]4O[C@@]14[C@]2(C)[C@@H]3OC(=O)\C=C\C1=CC=CC=C1)C1=COC=C1

InChI Identifier

InChI=1S/C35H37ClO8/c1-30-17-41-25-26(30)32(3,28(39)24(36)27(30)38)35-22(44-35)15-31(2)20(19-12-13-40-16-19)14-21-34(31,43-21)33(35,4)29(25)42-23(37)11-10-18-8-6-5-7-9-18/h5-13,16,20-22,24-27,29,38H,14-15,17H2,1-4H3/b11-10+/t20-,21+,22-,24-,25+,26-,27-,29+,30-,31-,32+,33-,34+,35+/m0/s1

InChI Key

PAWCMXNVBMMTIG-NDPJUTJBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
1D NMR	[Proton, ] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
NOESY NMR	[Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
HMQC NMR	[Proton, Carbon¹³] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
HMBC NMR	[Proton, Carbon¹³] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
1D NMR	[Carbon¹³, ] NMR Spectrum (2D, 151 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	5.02	ChemAxon
pKa (Strongest Acidic)	13.47	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.63 m³·mol⁻¹	ChemAxon
Polarizability	63.52 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Rubescin M (NP0332512)

MOL for NP0332512 (Rubescin M)

3D MOL for NP0332512 (Rubescin M)

3D SDF for NP0332512 (Rubescin M)

3D-SDF for NP0332512 (Rubescin M)

PDB for NP0332512 (Rubescin M)

3D PDB for NP0332512 (Rubescin M)

SMILES for NP0332512 (Rubescin M)

INCHI for NP0332512 (Rubescin M)

Structure for NP0332512 (Rubescin M)

3D Structure for NP0332512 (Rubescin M)