NP-MRD: Showing NP-Card for Rubescin K (NP0332505)

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Record Information

Version

1.0

Created at

2024-02-15 20:01:39 UTC

Updated at

2024-04-19 10:09:53 UTC

NP-MRD ID

NP0332505

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubescin K

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02152420012D          

 43 51  0  0  1  0            999 V2000
    0.8218   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   -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 02152420012D          

 43 51  0  0  1  0            999 V2000
    0.8218   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.6028   -4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -0.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9632   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0226   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6180   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8059   -2.2259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3377   -2.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4938   -3.1969    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332505

> <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)C1=CC=CC=C1)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H35ClO8/c1-28-15-39-22-23(28)30(3,25(36)21(34)24(28)35)33-20(42-33)13-29(2)18(17-10-11-38-14-17)12-19-32(29,41-19)31(33,4)26(22)40-27(37)16-8-6-5-7-9-16/h5-11,14,18-24,26,35H,12-13,15H2,1-4H3/t18-,19+,20-,21-,22+,23-,24-,26+,28-,29-,30+,31-,32+,33+/m0/s1

> <INCHI_KEY>
RQAWJLDAJCGNHS-SEOIWVRASA-N

> <FORMULA>
C33H35ClO8

> <MOLECULAR_WEIGHT>
595.09

> <EXACT_MASS>
594.2020458

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.99544163721281

> <JCHEM_BIOAVAILABILITY>
1

> <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 benzoate

> <JCHEM_LOGP>
4.482001418666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.242301855656304

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.467269124921202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.755204155876316

> <JCHEM_POLAR_SURFACE_AREA>
111.03

> <JCHEM_REFRACTIVITY>
147.88350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <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 benzoate

> <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       3.306   2.274   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.790   2.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.797   3.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.320   4.628   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.836   4.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.829   3.722   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.815   1.368   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.284  -1.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.277  -2.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.754  -3.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.182  -5.363   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.238  -4.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.714  -5.603   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.230  -5.332   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.198  -5.874   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       5.761  -2.707   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       8.793  -2.164   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.209  -1.558   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.592  -0.319   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.097   0.050   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.786  -3.342   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.302  -3.071   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.262  -4.790   0.000  0.00  0.00           C+0
HETATM   41 Cl   UNK     0      10.255  -5.967   0.000  0.00  0.00          Cl+0
HETATM   42  C   UNK     0       7.746  -5.061   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.223  -6.510   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   32                                             
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   29                                             
CONECT   14   13                                                            
CONECT   15   13   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   17                                                            
CONECT   25   15   26   37                                                  
CONECT   26   25   27   33   34                                             
CONECT   27   26   28   29   42                                             
CONECT   28   27                                                            
CONECT   29   27   13   30   31                                             
CONECT   30   29   31   32                                                  
CONECT   31   30   29                                                       
CONECT   32   30    2                                                       
CONECT   33   26                                                            
CONECT   34   26   35   36   38                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   25                                                       
CONECT   38   34   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   27   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₅ClO₈

Average Mass

595.0900 Da

Monoisotopic Mass

594.20205 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 benzoate

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)C1=CC=CC=C1)C1=COC=C1

InChI Identifier

InChI=1S/C33H35ClO8/c1-28-15-39-22-23(28)30(3,25(36)21(34)24(28)35)33-20(42-33)13-29(2)18(17-10-11-38-14-17)12-19-32(29,41-19)31(33,4)26(22)40-27(37)16-8-6-5-7-9-16/h5-11,14,18-24,26,35H,12-13,15H2,1-4H3/t18-,19+,20-,21-,22+,23-,24-,26+,28-,29-,30+,31-,32+,33+/m0/s1

InChI Key

RQAWJLDAJCGNHS-SEOIWVRASA-N

Experimental Spectra

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

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	4.48	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	4	ChemAxon
Refractivity	147.88 m³·mol⁻¹	ChemAxon
Polarizability	60 Å³	ChemAxon
Number of Rings	9	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

Not Available

References

General References

Not Available

Showing NP-Card for Rubescin K (NP0332505)

MOL for NP0332505 (Rubescin K)

3D MOL for NP0332505 (Rubescin K)

3D SDF for NP0332505 (Rubescin K)

3D-SDF for NP0332505 (Rubescin K)

PDB for NP0332505 (Rubescin K)

3D PDB for NP0332505 (Rubescin K)

SMILES for NP0332505 (Rubescin K)

INCHI for NP0332505 (Rubescin K)

Structure for NP0332505 (Rubescin K)

3D Structure for NP0332505 (Rubescin K)