NP-MRD: Showing NP-Card for butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate (NP0201707)

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Record Information

Version

2.0

Created at

2022-09-04 20:48:17 UTC

Updated at

2022-09-04 20:48:18 UTC

NP-MRD ID

NP0201707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate

Description

butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate is found in Isertia haenkeana.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222482D          

 29 30  0  0  1  0            999 V2000
   -3.4980   -4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -4.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -4.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -4.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -4.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -3.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -4.9592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0710   -4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -4.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -4.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -0.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -6.3664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0104   -6.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -6.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6353   -7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -5.8777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6959   -6.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -5.1025    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  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  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
M  END

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -6.0173    3.4683   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3194    2.4971    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657    1.2763    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    1.6910    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.5769    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977    0.7242    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743    1.8977    0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -0.4461    0.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4308    0.1111    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.6294   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -1.8564   -0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.0312    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -0.6305   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526   -0.0374   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -0.8738   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -0.4004   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896    0.9586   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3053    1.3933   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105    1.7867    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    3.1357    0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004    1.2934    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -1.4636    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -2.7039    0.8522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0062   -2.7034    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -3.0613   -0.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8312   -3.7167   -1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -1.8213   -1.3320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6409   -2.1996   -2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -0.9096   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    3.9995   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    4.1307    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948    2.8934   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063    2.2490    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903    2.9353    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    0.5038    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7264    0.8818   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    2.0876    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    2.5188   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.0866    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -1.7097   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -1.9295   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820   -1.0686   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5435    2.3574    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762    3.6066    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    1.9570    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.7055    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -0.9577    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -3.5780    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -3.5938    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -3.7926   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -4.2035   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -1.4220   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -3.1449   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -0.0258   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -1.4638   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 29  8  1  0
 21 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  1
 24 49  1  0
 25 50  1  1
 26 51  1  0
 27 52  1  1
 28 53  1  0
 29 54  1  0
 29 55  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
M  END


  Mrv1652309042222482D          

 29 30  0  0  1  0            999 V2000
   -3.4980   -4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -4.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -4.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -4.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -4.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -3.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -4.9592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0710   -4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -4.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -4.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -0.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -6.3664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0104   -6.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -6.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6353   -7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -5.8777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6959   -6.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -5.1025    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  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  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201707

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)[C@]1(C[C@@H](O)[C@H](O)[C@H](O)C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O9/c1-2-3-8-28-19(27)20(10-15(23)18(26)16(24)11-20)29-17(25)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-24,26H,2-3,8,10-11H2,1H3/b7-5+/t15-,16-,18-,20+/m1/s1

> <INCHI_KEY>
QUFCCGRKFRVUOJ-SNQQTVKYSA-N

> <FORMULA>
C20H26O9

> <MOLECULAR_WEIGHT>
410.419

> <EXACT_MASS>
410.157682417

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.46648808405368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl (1S,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate

> <JCHEM_LOGP>
1.2012633126666672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.490980555948767

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208498529219133

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318498192274996

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
101.87740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
butyl (1S,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.530  -9.257   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.196  -8.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.862  -9.257   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.529  -8.487   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.195  -9.257   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.139  -8.487   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.139  -6.947   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.472  -9.257   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.999  -7.810   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.516  -7.543   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.506  -8.722   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.043  -6.095   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.053  -4.916   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.579  -3.469   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.589  -2.289   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.116  -0.842   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.633  -0.574   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.159   0.873   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.623  -1.754   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.139  -1.487   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.096  -3.201   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.483 -10.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.009 -11.884   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.019 -13.064   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.526 -12.151   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.053 -13.599   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.516 -10.972   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.032 -11.239   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.989  -9.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   22   29                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14                                                       
CONECT   22    8   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    8                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₉

Average Mass

410.4190 Da

Monoisotopic Mass

410.15768 Da

IUPAC Name

butyl (1S,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate

Traditional Name

butyl (1S,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)[C@]1(C[C@@H](O)[C@H](O)[C@H](O)C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C20H26O9/c1-2-3-8-28-19(27)20(10-15(23)18(26)16(24)11-20)29-17(25)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-24,26H,2-3,8,10-11H2,1H3/b7-5+/t15-,16-,18-,20+/m1/s1

InChI Key

QUFCCGRKFRVUOJ-SNQQTVKYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Isertia haenkeana	LOTUS Database	35616633

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	1.2	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	101.88 m³·mol⁻¹	ChemAxon
Polarizability	41.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate (NP0201707)

MOL for NP0201707 (butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate)

3D MOL for NP0201707 (butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate)

3D SDF for NP0201707 (butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate)

3D-SDF for NP0201707 (butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate)

PDB for NP0201707 (butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate)

3D PDB for NP0201707 (butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate)

SMILES for NP0201707 (butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate)

INCHI for NP0201707 (butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate)

Structure for NP0201707 (butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate)

3D Structure for NP0201707 (butyl (1s,3r,4s,5r)-1-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylate)