NP-MRD: Showing NP-Card for uvaridacol H (NP0037067)

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Record Information

Version

2.0

Created at

2021-06-20 20:04:43 UTC

Updated at

2021-06-30 00:09:03 UTC

NP-MRD ID

NP0037067

Secondary Accession Numbers

None

Natural Product Identification

Common Name

uvaridacol H

Provided By

JEOL Database JEOL Logo

Description

Uvaridacol H belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. uvaridacol H is found in Uvaria dac. uvaridacol H was first documented in 2012 (Awale, S., et al.). Based on a literature review very few articles have been published on Uvaridacol H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122043D          

 53 55  0  0  0  0            999 V2000
    3.1811    1.7173   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    1.6267   -3.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    1.7655   -4.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    1.3218   -2.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    1.3477   -2.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3247    2.1390   -0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1258    3.4902   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    2.1513   -0.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9001    2.2219    1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    3.3936    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    4.3827    1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    3.3229    3.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    2.1454    3.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    2.1323    5.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    3.2903    5.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.4645    5.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    4.4821    3.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    0.9171   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.0985   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -0.1002   -1.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1016   -0.8222   -0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.7966   -3.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0686   -2.1734   -3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -3.0669   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.7839   -2.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -4.4504   -2.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -5.4906   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -6.8066   -2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -7.0904   -2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -6.0612   -3.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -4.7430   -3.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    0.7324   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    2.0634   -4.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463    2.4390   -2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    1.8894   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.7482    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3337    3.0172   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.2295    3.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4804    5.3665    5.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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  8 38  1  6  0  0  0
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M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    3.1811    1.7173   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3247    2.1390   -0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1258    3.4902   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    2.1513   -0.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5613    3.3936    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0730   -0.0985   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1016   -0.8222   -0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122043D          

 53 55  0  0  0  0            999 V2000
    3.1811    1.7173   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    1.6267   -3.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    1.7655   -4.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    1.3218   -2.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    1.3477   -2.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3247    2.1390   -0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1258    3.4902   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9797   -4.7430   -3.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    0.7324   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5463    2.4390   -2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2020    5.4041    3.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    0.8442   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.9860   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -1.2330   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.2850   -4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.7686   -3.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -5.2801   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -7.6093   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -8.1156   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -6.2854   -3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -3.9568   -3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 22 23  1  0  0  0  0
 10 11  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 18  8  1  0  0  0  0
  6  7  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 31 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 15 16  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 16 17  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 19  2  0  0  0  0
 24 25  2  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 19  1  0  0  0  0
  4  2  1  0  0  0  0
 17 12  2  0  0  0  0
  2  3  2  0  0  0  0
 20 22  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
  8 38  1  6  0  0  0
  6 36  1  1  0  0  0
  5 35  1  6  0  0  0
 19 45  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
  7 37  1  0  0  0  0
 31 53  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 21 46  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C([H])[C@@](O[H])(C([H])([H])OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O8/c1-15(24)30-20-19(25)18(31-22(27)17-10-6-3-7-11-17)12-13-23(20,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3/t18-,19+,20-,23-/m1/s1

> <INCHI_KEY>
JPSTUZNQEBWXBU-VLVHOKLOSA-N

> <FORMULA>
C23H22O8

> <MOLECULAR_WEIGHT>
426.421

> <EXACT_MASS>
426.131467668

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.933908387226424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,5R,6S)-5-(acetyloxy)-4-[(benzoyloxy)methyl]-4,6-dihydroxycyclohex-2-en-1-yl benzoate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.671267714666666

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.232935649363714

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.415303313580964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6729193175832693

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
109.14600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5R,6S)-5-(acetyloxy)-4-[(benzoyloxy)methyl]-4,6-dihydroxycyclohex-2-en-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    3.1811    1.7173   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    1.6267   -3.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    1.7655   -4.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    1.3218   -2.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    1.3477   -2.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3247    2.1390   -0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1258    3.4902   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    2.1513   -0.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9001    2.2219    1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    3.3936    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    4.3827    1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    3.3229    3.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    2.1454    3.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    2.1323    5.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    3.2903    5.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.4645    5.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    4.4821    3.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    0.9171   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.0985   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -0.1002   -1.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1016   -0.8222   -0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.7966   -3.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -2.1734   -3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -3.0669   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.7839   -2.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -4.4504   -2.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -5.4906   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -6.8066   -2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -7.0904   -2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -6.0612   -3.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -4.7430   -3.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    0.7324   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    2.0634   -4.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463    2.4390   -2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    1.8894   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.7482    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    4.0395   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    3.0172   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.2295    3.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.2168    5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    3.2770    7.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    5.3665    5.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    5.4041    3.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    0.8442   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.9860   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -1.2330   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.2850   -4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.7686   -3.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -5.2801   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -7.6093   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -8.1156   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -6.2854   -3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -3.9568   -3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 24 26  1  0
 18  8  1  0
  6  7  1  0
 10 12  1  0
 14 15  1  0
 31 26  1  0
 12 13  1  0
 26 27  2  0
 15 16  2  0
 27 28  1  0
 28 29  2  0
 16 17  1  0
 29 30  1  0
 30 31  2  0
 18 19  2  0
 24 25  2  0
  8  6  1  0
  8  9  1  0
  6  5  1  0
  5  4  1  0
  5 20  1  0
 20 21  1  1
 20 19  1  0
  4  2  1  0
 17 12  2  0
  2  3  2  0
 20 22  1  0
  2  1  1  0
  9 10  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
  8 38  1  6
  6 36  1  1
  5 35  1  6
 19 45  1  0
 22 47  1  0
 22 48  1  0
  7 37  1  0
 31 53  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 21 46  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.181   1.717  -3.686  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.688   1.627  -3.612  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.938   1.766  -4.568  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.301   1.322  -2.348  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.127   1.348  -2.076  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.325   2.139  -0.769  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.126   3.490  -1.024  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.808   2.151  -0.310  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.900   2.222   1.133  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.561   3.394   1.715  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.153   4.383   1.126  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.743   3.323   3.189  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.134   2.145   3.842  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.288   2.132   5.231  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.054   3.290   5.972  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.664   4.465   5.329  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.508   4.482   3.942  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.580   0.917  -0.685  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.073  -0.099  -1.399  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.673  -0.100  -1.962  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.102  -0.822  -0.995  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.633  -0.797  -3.351  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.069  -2.173  -3.290  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.112  -3.067  -2.931  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.043  -2.784  -2.648  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.657  -4.450  -2.909  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.195  -5.491  -2.513  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.270  -6.807  -2.477  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.587  -7.090  -2.837  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.441  -6.061  -3.232  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.980  -4.743  -3.269  0.00  0.00           C+0
HETATM   32  H   UNK     0       3.620   0.732  -3.510  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.474   2.063  -4.681  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.546   2.439  -2.951  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.654   1.889  -2.874  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.329   1.748   0.020  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.142   4.040  -0.255  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.334   3.017  -0.734  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.317   1.230   3.285  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.590   1.217   5.734  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.175   3.277   7.052  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.480   5.367   5.908  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.202   5.404   3.451  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.598   0.844  -0.306  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.681  -0.986  -1.560  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.857  -1.233  -1.465  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.301  -0.285  -4.054  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.370  -0.769  -3.790  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.224  -5.280  -2.229  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.395  -7.609  -2.168  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.949  -8.116  -2.809  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.467  -6.285  -3.513  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.662  -3.957  -3.582  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   20   35                                             
CONECT    6    7    8    5   36                                             
CONECT    7    6   37                                                       
CONECT    8   18    6    9   38                                             
CONECT    9    8   10                                                       
CONECT   10   11   12    9                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   14   12   39                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17   42                                                  
CONECT   17   16   12   43                                                  
CONECT   18    8   19   44                                                  
CONECT   19   18   20   45                                                  
CONECT   20    5   21   19   22                                             
CONECT   21   20   46                                                       
CONECT   22   23   20   47   48                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   31   27                                                  
CONECT   27   26   28   49                                                  
CONECT   28   27   29   50                                                  
CONECT   29   28   30   51                                                  
CONECT   30   29   31   52                                                  
CONECT   31   26   30   53                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
    3.1811    1.7173   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    1.6267   -3.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    1.7655   -4.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    1.3218   -2.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    1.3477   -2.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3247    2.1390   -0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1258    3.4902   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    2.1513   -0.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9001    2.2219    1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    3.3936    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    4.3827    1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    3.3229    3.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    2.1454    3.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    2.1323    5.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    3.2903    5.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.4645    5.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    4.4821    3.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    0.9171   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.0985   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -0.1002   -1.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1016   -0.8222   -0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.7966   -3.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -2.1734   -3.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -3.0669   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.7839   -2.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -4.4504   -2.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -5.4906   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -6.8066   -2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -7.0904   -2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -6.0612   -3.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -4.7430   -3.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    0.7324   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    2.0634   -4.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463    2.4390   -2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    1.8894   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.7482    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    4.0395   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    3.0172   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.2295    3.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.2168    5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    3.2770    7.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    5.3665    5.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    5.4041    3.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    0.8442   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.9860   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -1.2330   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.2850   -4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.7686   -3.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -5.2801   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -7.6093   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -8.1156   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -6.2854   -3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -3.9568   -3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 24 26  1  0
 18  8  1  0
  6  7  1  0
 10 12  1  0
 14 15  1  0
 31 26  1  0
 12 13  1  0
 26 27  2  0
 15 16  2  0
 27 28  1  0
 28 29  2  0
 16 17  1  0
 29 30  1  0
 30 31  2  0
 18 19  2  0
 24 25  2  0
  8  6  1  0
  8  9  1  0
  6  5  1  0
  5  4  1  0
  5 20  1  0
 20 21  1  1
 20 19  1  0
  4  2  1  0
 17 12  2  0
  2  3  2  0
 20 22  1  0
  2  1  1  0
  9 10  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
  8 38  1  6
  6 36  1  1
  5 35  1  6
 19 45  1  0
 22 47  1  0
 22 48  1  0
  7 37  1  0
 31 53  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 21 46  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₈

Average Mass

426.4210 Da

Monoisotopic Mass

426.13147 Da

IUPAC Name

(1R,4R,5R,6S)-5-(acetyloxy)-4-[(benzoyloxy)methyl]-4,6-dihydroxycyclohex-2-en-1-yl benzoate

Traditional Name

(1R,4R,5R,6S)-5-(acetyloxy)-4-[(benzoyloxy)methyl]-4,6-dihydroxycyclohex-2-en-1-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C([H])[C@@](O[H])(C([H])([H])OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C23H22O8/c1-15(24)30-20-19(25)18(31-22(27)17-10-6-3-7-11-17)12-13-23(20,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3/t18-,19+,20-,23-/m1/s1

InChI Key

JPSTUZNQEBWXBU-VLVHOKLOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Uvaria dac	JEOL database	Awale, S., et al, J. Nat. Prod. 75, 1999 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Cyclitol or derivatives
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	2.31	ALOGPS
logP	2.67	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.15 m³·mol⁻¹	ChemAxon
Polarizability	43.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28640486

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71451580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Awale, S., et al. (2012). Awale, S., et al, J. Nat. Prod. 75, 1999 (2012). J. Nat. Prod..

Showing NP-Card for uvaridacol H (NP0037067)

MOL for NP0037067 (uvaridacol H)

3D MOL for NP0037067 (uvaridacol H)

3D SDF for NP0037067 (uvaridacol H)

3D-SDF for NP0037067 (uvaridacol H)

PDB for NP0037067 (uvaridacol H)

3D PDB for NP0037067 (uvaridacol H)

SMILES for NP0037067 (uvaridacol H)

INCHI for NP0037067 (uvaridacol H)

Structure for NP0037067 (uvaridacol H)

3D Structure for NP0037067 (uvaridacol H)