NP-MRD: Showing NP-Card for Rhizoxin D (NP0070364)

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Record Information

Version

2.0

Created at

2022-04-28 15:44:16 UTC

Updated at

2022-04-28 15:44:16 UTC

NP-MRD ID

NP0070364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhizoxin D

Description

Rhizoxin D is found in Rhizopus chinensis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217442D          

 43 45  0  0  1  0            999 V2000
    0.5192   -0.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.0725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6563    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282217442D          

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    4.7433   -0.6230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8096   -1.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1306   -1.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -2.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550   -1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -2.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783   -4.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -4.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -5.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -4.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138   -5.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9601   -6.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419   -6.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -6.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573   -3.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    1.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    0.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -0.1141    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  6  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  1 17  1  0  0  0  0
 12 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 34  1  0  0  0  0
 22 35  1  0  0  0  0
 18 36  1  1  0  0  0
 10 37  1  1  0  0  0
  9 38  1  0  0  0  0
  5 39  1  1  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]([C@H](C)[C@@H]1C[C@H](O)\C(C)=C/C=C\[C@H](C)[C@H]2C[C@H](CC(=O)O2)C\C=C/C(=O)O1)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C35H47NO7/c1-22(17-29-21-41-27(6)36-29)11-8-14-25(4)35(40-7)26(5)32-20-30(37)23(2)12-9-13-24(3)31-18-28(19-34(39)42-31)15-10-16-33(38)43-32/h8-14,16-17,21,24,26,28,30-32,35,37H,15,18-20H2,1-7H3/b11-8+,13-9-,16-10-,22-17+,23-12-,25-14+/t24-,26+,28+,30-,31+,32-,35-/m0/s1

> <INCHI_KEY>
BDCIVUTULLELHY-NDQXXAGDSA-N

> <FORMULA>
C35H47NO7

> <MOLECULAR_WEIGHT>
593.761

> <EXACT_MASS>
593.335252857

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.27739204339262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3Z,7S,9S,10E,12Z,14S,15R)-9-hydroxy-7-[(2R,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
5.326949583333333

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.286763726165724

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.525896004648946

> <JCHEM_PKA_STRONGEST_BASIC>
0.5795771649338093

> <JCHEM_POLAR_SURFACE_AREA>
108.09

> <JCHEM_REFRACTIVITY>
171.9645000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3Z,7S,9S,10E,12Z,14S,15R)-9-hydroxy-7-[(2R,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione

> <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       0.969  -1.457   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.179  -0.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.523   1.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.314   2.529   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.250   4.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.572   4.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.096   5.131   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.589   4.755   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.825   3.836   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.615   2.514   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.839   0.991   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.463  -0.503   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.544  -1.738   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.222  -2.528   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.739  -3.979   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.698  -2.752   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.205  -2.376   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.854  -1.163   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.978  -2.698   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.711  -3.573   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.834  -5.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.369  -3.358   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.493  -4.893   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.884  -5.553   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.008  -7.089   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.400  -7.749   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.523  -9.284   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.915  -9.944   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.267  -9.207   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.386 -10.264   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.725 -11.656   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      15.198 -11.458   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      17.463 -13.008   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.667  -6.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.637  -2.483   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.122  -0.288   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.066   3.031   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.967   4.869   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.158   5.203   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.852   2.451   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.553   1.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.091   1.003   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.717  -0.213   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    1                                                       
CONECT   18   12   19   36                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   28                                                       
CONECT   33   31                                                            
CONECT   34   26                                                            
CONECT   35   22                                                            
CONECT   36   18                                                            
CONECT   37   10                                                            
CONECT   38    9                                                            
CONECT   39    5                                                            
CONECT   40    4   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₇NO₇

Average Mass

593.7610 Da

Monoisotopic Mass

593.33525 Da

IUPAC Name

(1R,3Z,7S,9S,10E,12Z,14S,15R)-9-hydroxy-7-[(2R,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@H](C)[C@@H]1C[C@H](O)\C(C)=C/C=C\[C@H](C)[C@H]2C[C@H](CC(=O)O2)C\C=C/C(=O)O1)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1

InChI Identifier

InChI=1S/C35H47NO7/c1-22(17-29-21-41-27(6)36-29)11-8-14-25(4)35(40-7)26(5)32-20-30(37)23(2)12-9-13-24(3)31-18-28(19-34(39)42-31)15-10-16-33(38)43-32/h8-14,16-17,21,24,26,28,30-32,35,37H,15,18-20H2,1-7H3/b11-8+,13-9-,16-10-,22-17+,23-12-,25-14+/t24-,26+,28+,30-,31+,32-,35-/m0/s1

InChI Key

BDCIVUTULLELHY-NDQXXAGDSA-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
Rhizopus chinensis	Fungi	KNApSAcK

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	6.28	ALOGPS
logP	5.33	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	171.96 m³·mol⁻¹	ChemAxon
Polarizability	66.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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 Rhizoxin D (NP0070364)

MOL for NP0070364 (Rhizoxin D)

3D MOL for NP0070364 (Rhizoxin D)

3D SDF for NP0070364 (Rhizoxin D)

3D-SDF for NP0070364 (Rhizoxin D)

PDB for NP0070364 (Rhizoxin D)

3D PDB for NP0070364 (Rhizoxin D)

SMILES for NP0070364 (Rhizoxin D)

INCHI for NP0070364 (Rhizoxin D)

Structure for NP0070364 (Rhizoxin D)

3D Structure for NP0070364 (Rhizoxin D)