NP-MRD: Showing NP-Card for Carabrolate E (NP0333505)

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Record Information

Version

2.0

Created at

2024-06-25 11:45:15 UTC

Updated at

2024-09-03 04:22:44 UTC

NP-MRD ID

NP0333505

Natural Product DOI

https://doi.org/10.57994/2959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carabrolate E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03092314202D          

 43 45  0  0  1  0            999 V2000
   -1.0757   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -4.3974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7901   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2204   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9349   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6493   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3638   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0783   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0234   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -3.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -1.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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 29 33  1  1  0  0  0
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 35 34  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 40 42  2  0  0  0  0
 39 43  2  0  0  0  0
M  END


  Mrv2104 03092314202D          

 43 45  0  0  1  0            999 V2000
   -1.0757   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -4.3974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7901   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2204   -4.3974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2204   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9349   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9349   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6493   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3638   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0783   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7927   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5072   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2217   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9362   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6506   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8927   -3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4802   -3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7658   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6152   -3.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3052   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -3.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -1.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 29 33  1  1  0  0  0
 29 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 40 42  2  0  0  0  0
 39 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333505

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]3([H])C(=C)C(=O)O[C@]3([H])C[C@]1(C)[C@H]2CC[C@@H](C)OC(=O)CCCC[C@H](O)\C=C\[C@@H](O)[C@H](O)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O7/c1-5-6-7-8-9-10-14-28(35)29(36)19-17-24(34)13-11-12-15-31(37)39-22(2)16-18-26-27-20-25-23(3)32(38)40-30(25)21-33(26,27)4/h17,19,22,24-30,34-36H,3,5-16,18,20-21H2,1-2,4H3/b19-17+/t22-,24+,25-,26+,27+,28-,29-,30-,33-/m1/s1

> <INCHI_KEY>
CPTRUJZOQMFUGJ-YEUMPRAQSA-N

> <FORMULA>
C33H54O7

> <MOLECULAR_WEIGHT>
562.788

> <EXACT_MASS>
562.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.88085530703803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-[(1R,3S,4S,5R,7R)-5-methyl-10-methylidene-9-oxo-8-oxatricyclo[5.3.0.0^{3,5}]decan-4-yl]butan-2-yl (6S,7E,9R,10R)-6,9,10-trihydroxyoctadec-7-enoate

> <JCHEM_LOGP>
6.152692710666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.734731786661904

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.636225108149498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8472005592193668

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
156.46889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[(1R,3S,4S,5R,7R)-5-methyl-10-methylidene-9-oxo-8-oxatricyclo[5.3.0.0^{3,5}]decan-4-yl]butan-2-yl (6S,7E,9R,10R)-6,9,10-trihydroxyoctadec-7-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAR-23         0                                  
HETATM    1  C   UNK     0      -2.008  -9.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.008  -8.208   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.342  -7.438   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.675  -8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.009  -7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.343  -8.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.676  -7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.010  -8.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.344  -7.438   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.344  -5.898   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -12.677  -8.208   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.011  -7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.345  -8.208   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -15.345  -9.748   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -16.678  -7.438   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -16.678  -5.898   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -18.012  -8.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -19.346  -7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.679  -8.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -22.013  -7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -23.347  -8.208   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -24.680  -7.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -26.014  -8.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -27.348  -7.438   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.675  -9.748   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.674  -7.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.659  -8.208   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.993  -7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.533  -7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.763  -6.105   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       1.429  -5.335   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       3.533  -4.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.533  -8.978   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.073  -7.438   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.843  -6.105   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       6.748  -7.351   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       5.073  -4.771   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       4.303  -6.105   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       6.104  -3.627   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.510  -4.253   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.349  -5.785   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.844  -3.483   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.783  -2.120   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    4                                                            
CONECT   26    2   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   30   33   34                                             
CONECT   30   29   28   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   37                                                       
CONECT   33   29                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37   41                                             
CONECT   36   35                                                            
CONECT   37   35   32   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   35                                                       
CONECT   42   40                                                            
CONECT   43   39                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₇

Average Mass

562.7880 Da

Monoisotopic Mass

562.38695 Da

IUPAC Name

(2R)-4-[(1R,3S,4S,5R,7R)-5-methyl-10-methylidene-9-oxo-8-oxatricyclo[5.3.0.0^{3,5}]decan-4-yl]butan-2-yl (6S,7E,9R,10R)-6,9,10-trihydroxyoctadec-7-enoate

Traditional Name

(2R)-4-[(1R,3S,4S,5R,7R)-5-methyl-10-methylidene-9-oxo-8-oxatricyclo[5.3.0.0^{3,5}]decan-4-yl]butan-2-yl (6S,7E,9R,10R)-6,9,10-trihydroxyoctadec-7-enoate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]3([H])C(=C)C(=O)O[C@]3([H])C[C@]1(C)[C@H]2CC[C@@H](C)OC(=O)CCCC[C@H](O)\C=C\[C@@H](O)[C@H](O)CCCCCCCC

InChI Identifier

InChI=1S/C33H54O7/c1-5-6-7-8-9-10-14-28(35)29(36)19-17-24(34)13-11-12-15-31(37)39-22(2)16-18-26-27-20-25-23(3)32(38)40-30(25)21-33(26,27)4/h17,19,22,24-30,34-36H,3,5-16,18,20-21H2,1-2,4H3/b19-17+/t22-,24+,25-,26+,27+,28-,29-,30-,33-/m1/s1

InChI Key

CPTRUJZOQMFUGJ-YEUMPRAQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	lufu_kclz110@126.com	20081993fulu	Lu Fu	2024-06-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	lufu_kclz110@126.com	20081993fulu	Lu Fu	2024-06-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	lufu_kclz110@126.com	20081993fulu	Lu Fu	2024-06-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	lufu_kclz110@126.com	20081993fulu	Lu Fu	2024-06-25	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	lufu_kclz110@126.com	20081993fulu	Lu Fu	2024-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	lufu_kclz110@126.com	20081993fulu	Lu Fu	2024-06-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	lufu_kclz110@126.com	20081993fulu	Lu Fu	2024-06-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Carpesium. abrotanoides		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	6.15	ChemAxon
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	156.47 m³·mol⁻¹	ChemAxon
Polarizability	66.88 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 Carabrolate E (NP0333505)

MOL for NP0333505 (Carabrolate E)

3D MOL for NP0333505 (Carabrolate E)

3D SDF for NP0333505 (Carabrolate E)

3D-SDF for NP0333505 (Carabrolate E)

PDB for NP0333505 (Carabrolate E)

3D PDB for NP0333505 (Carabrolate E)

SMILES for NP0333505 (Carabrolate E)

INCHI for NP0333505 (Carabrolate E)

Structure for NP0333505 (Carabrolate E)

3D Structure for NP0333505 (Carabrolate E)