NP-MRD: Showing NP-Card for 3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+ (NP0033224)

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Record Information

Version

2.0

Created at

2021-06-19 23:49:34 UTC

Updated at

2021-06-30 00:02:52 UTC

NP-MRD ID

NP0033224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+

Provided By

JEOL Database JEOL Logo

Description

3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+ is found in Hubertia ambavilla and Hubertia tomentosa. 3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+ was first documented in 2007 (Sprogoe, K.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101493D          

 78 81  0  0  0  0            999 V2000
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   -1.1775   -3.9892    3.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
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   -1.5684   -5.1607   -3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -7.3986   -3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -8.2369    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -5.7975    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -4.1243    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -3.6656    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -5.1390    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 18  1  0
 10  8  1  0
 23 24  1  0
  8  7  1  0
 18 19  2  0
  7  5  1  0
 14 15  2  0
 34 35  1  0
 35 37  1  0
 18 17  1  0
 37 38  2  0
 20 21  2  0
 38 39  1  0
 17 16  2  0
 35 36  2  0
 20 19  1  0
 39 40  2  0
 16 14  1  0
 40 41  1  0
 21 23  1  0
 41 42  2  0
 14 13  1  0
 42 44  1  0
 23 25  2  0
 44 46  2  0
 46 39  1  0
 27 32  1  0
 42 43  1  0
 32 33  1  0
 44 45  1  0
 33 11  1  0
  8  9  2  0
  5  4  1  0
 11 12  1  0
 12 26  1  0
 26 27  1  0
  5 47  1  0
  4  3  2  0
  3  2  1  0
  2 48  1  0
 48 47  2  0
 11 10  1  0
  2  1  2  0
  5  6  1  1
 21 22  1  0
 29 31  1  0
 27 29  1  0
 29 30  2  0
 27 28  1  1
 12 13  1  0
 33 34  1  0
 20 59  1  0
 25 62  1  0
 19 58  1  0
 17 57  1  0
 16 56  1  0
 22 60  1  0
 24 61  1  0
 28 65  1  0
 11 54  1  6
 26 63  1  0
 26 64  1  0
 33 69  1  6
 32 67  1  0
 32 68  1  0
 12 55  1  1
  7 52  1  0
  7 53  1  0
 37 70  1  0
 38 71  1  0
 40 72  1  0
 41 73  1  0
 46 76  1  0
 43 74  1  0
 45 75  1  0
  4 50  1  0
  3 49  1  0
 48 78  1  0
 47 77  1  0
  6 51  1  0
 31 66  1  0
M  END


  Mrv1652306202101493D          

 78 81  0  0  0  0            999 V2000
   -2.0807   -4.7376    3.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -3.9892    3.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -2.7987    4.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.9912    4.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -2.1942    4.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6879   -2.4306    5.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -0.9461    3.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0873   -0.5467    2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -0.9640    1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.3883    1.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.9457    0.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1642    2.3654    0.4625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8298    3.0180   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    3.5430   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    3.5977    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    4.0149   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    4.6273   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    5.1040   -3.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    6.3840   -4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    6.8658   -5.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    6.0588   -6.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    6.5278   -7.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    4.7803   -6.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    4.0323   -7.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    4.2934   -5.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    2.3240    0.5762 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3718    1.3680   -0.4191 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7122    1.1320    0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    2.0193   -1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    1.8842   -2.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594    2.8346   -1.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.0021   -0.4942 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1681    0.1033   -0.6345 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6234   -1.2297   -0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -1.3671   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -0.5123   -1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -2.7315   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -3.1798   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -4.5019   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -5.4190   -2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -6.6825   -2.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -7.0161   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123   -8.2517   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -6.1081    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -6.5022    1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -4.8478   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -3.4327    3.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -4.2538    3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -2.6232    4.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -1.1304    5.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -3.2127    5.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.1149    3.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -0.0894    4.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    0.9914    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    2.9595    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    3.8354   -2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    4.8091   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    7.0202   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    7.8583   -5.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    5.7928   -8.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    3.1546   -7.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    3.2896   -4.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    3.3372    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    2.0318    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    1.9254   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    3.1714   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.5996    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -0.5866   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    0.5706   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -3.3247   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -2.5753   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -5.1607   -3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -7.3986   -3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -8.2369    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -5.7975    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -4.1243    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -3.6656    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -5.1390    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 18  1  0  0  0  0
 10  8  1  0  0  0  0
 23 24  1  0  0  0  0
  8  7  1  0  0  0  0
 18 19  2  0  0  0  0
  7  5  1  0  0  0  0
 14 15  2  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 18 17  1  0  0  0  0
 37 38  2  0  0  0  0
 20 21  2  0  0  0  0
 38 39  1  0  0  0  0
 17 16  2  0  0  0  0
 35 36  2  0  0  0  0
 20 19  1  0  0  0  0
 39 40  2  0  0  0  0
 16 14  1  0  0  0  0
 40 41  1  0  0  0  0
 21 23  1  0  0  0  0
 41 42  2  0  0  0  0
 14 13  1  0  0  0  0
 42 44  1  0  0  0  0
 23 25  2  0  0  0  0
 44 46  2  0  0  0  0
 46 39  1  0  0  0  0
 27 32  1  0  0  0  0
 42 43  1  0  0  0  0
 32 33  1  0  0  0  0
 44 45  1  0  0  0  0
 33 11  1  0  0  0  0
  8  9  2  0  0  0  0
  5  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 47  1  0  0  0  0
  4  3  2  0  0  0  0
  3  2  1  0  0  0  0
  2 48  1  0  0  0  0
 48 47  2  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  0  0  0  0
  5  6  1  1  0  0  0
 21 22  1  0  0  0  0
 29 31  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27 28  1  1  0  0  0
 12 13  1  0  0  0  0
 33 34  1  0  0  0  0
 20 59  1  0  0  0  0
 25 62  1  0  0  0  0
 19 58  1  0  0  0  0
 17 57  1  0  0  0  0
 16 56  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 28 65  1  0  0  0  0
 11 54  1  6  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 33 69  1  6  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 12 55  1  1  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 40 72  1  0  0  0  0
 41 73  1  0  0  0  0
 46 76  1  0  0  0  0
 43 74  1  0  0  0  0
 45 75  1  0  0  0  0
  4 50  1  0  0  0  0
  3 49  1  0  0  0  0
 48 78  1  0  0  0  0
 47 77  1  0  0  0  0
  6 51  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(O[H])C([H])([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]([H])(OC(=O)C([H])([H])C2(O[H])C([H])=C([H])C(=O)C([H])=C2[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H30O15/c34-20-9-11-32(44,12-10-20)17-29(41)48-30-25(46-27(39)7-3-18-1-5-21(35)23(37)13-18)15-33(45,31(42)43)16-26(30)47-28(40)8-4-19-2-6-22(36)24(38)14-19/h1-14,25-26,30,35-38,44-45H,15-17H2,(H,42,43)/b7-3+,8-4+/t25-,26-,30-,33+/m1/s1

> <INCHI_KEY>
DZRRTODRIPCTQN-PRCCOXIXSA-N

> <FORMULA>
C33H30O15

> <MOLECULAR_WEIGHT>
666.588

> <EXACT_MASS>
666.158470266

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
65.32843315063515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-4-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.870403836666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907569285085549

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1956537867939336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.382149827210511

> <JCHEM_POLAR_SURFACE_AREA>
254.64999999999995

> <JCHEM_REFRACTIVITY>
165.74109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-4-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.0807   -4.7376    3.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -3.9892    3.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -2.7987    4.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.9912    4.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -2.1942    4.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6879   -2.4306    5.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -0.9461    3.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.5467    2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -0.9640    1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.3883    1.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.9457    0.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1642    2.3654    0.4625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8298    3.0180   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    3.5430   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    3.5977    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    4.0149   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    4.6273   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    5.1040   -3.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    6.3840   -4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    6.8658   -5.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    6.0588   -6.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    6.5278   -7.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    4.7803   -6.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    4.0323   -7.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    4.2934   -5.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    2.3240    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    1.3680   -0.4191 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7122    1.1320    0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    2.0193   -1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    1.8842   -2.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594    2.8346   -1.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.0021   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0210   -6.5022    1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -4.8478   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -3.4327    3.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -4.2538    3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -2.6232    4.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -1.1304    5.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4739    0.9914    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    2.9595    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    3.8354   -2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8151    7.0202   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4564    3.2896   -4.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    3.3372    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    2.0318    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    1.9254   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    3.1714   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.5996    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -0.5866   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    0.5706   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -3.3247   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -2.5753   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -5.1607   -3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -7.3986   -3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -8.2369    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -5.7975    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -4.1243    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -3.6656    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -5.1390    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 18  1  0
 10  8  1  0
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  8  7  1  0
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  4  3  2  0
  3  2  1  0
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  5  6  1  1
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 11 54  1  6
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 12 55  1  1
  7 52  1  0
  7 53  1  0
 37 70  1  0
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 45 75  1  0
  4 50  1  0
  3 49  1  0
 48 78  1  0
 47 77  1  0
  6 51  1  0
 31 66  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  O   UNK     0      -2.081  -4.738   3.113  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.178  -3.989   3.472  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.447  -2.799   4.309  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.447  -1.991   4.694  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.996  -2.194   4.315  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.688  -2.431   5.546  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.636  -0.946   3.696  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.087  -0.547   2.349  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.062  -0.964   1.835  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.917   0.388   1.803  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.564   0.946   0.511  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.164   2.365   0.463  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.830   3.018  -0.774  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.580   3.543  -0.842  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.227   3.598   0.069  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.364   4.015  -2.222  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.784   4.627  -2.549  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.072   5.104  -3.906  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.624   6.384  -4.074  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.928   6.866  -5.350  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.691   6.059  -6.451  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.989   6.528  -7.698  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.162   4.780  -6.297  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.969   4.032  -7.426  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.853   4.293  -5.031  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.696   2.324   0.576  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.372   1.368  -0.419  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.712   1.132   0.055  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.480   2.019  -1.813  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.731   1.884  -2.765  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.559   2.835  -1.901  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.688  -0.002  -0.494  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.168   0.103  -0.635  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.623  -1.230  -0.622  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.447  -1.367  -1.292  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.109  -0.512  -1.962  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.056  -2.732  -1.060  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.128  -3.180  -1.730  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.698  -4.502  -1.464  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.866  -5.419  -2.511  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.410  -6.683  -2.262  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.786  -7.016  -0.968  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.312  -8.252  -0.721  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.635  -6.108   0.075  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.021  -6.502   1.327  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.105  -4.848  -0.168  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.214  -3.433   3.485  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.229  -4.254   3.090  0.00  0.00           C+0
HETATM   49  H   UNK     0      -2.479  -2.623   4.588  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.679  -1.130   5.317  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.283  -3.213   5.960  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.716  -1.115   3.588  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.522  -0.089   4.373  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.474   0.991   0.412  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.798   2.959   1.311  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.158   3.835  -2.937  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.554   4.809  -1.801  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.815   7.020  -3.212  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.348   7.858  -5.481  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.753   5.793  -8.299  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.647   3.155  -7.156  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.456   3.290  -4.910  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.096   3.337   0.438  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.974   2.032   1.598  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.231   1.925  -0.191  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.529   3.171  -2.823  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.940  -0.600   0.393  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.092  -0.587  -1.332  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.944   0.571  -1.600  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.456  -3.325  -0.313  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.624  -2.575  -2.486  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.568  -5.161  -3.525  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.538  -7.399  -3.067  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.513  -8.237   0.237  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.775  -5.798   1.971  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.018  -4.124   0.636  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.238  -3.666   3.203  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.413  -5.139   2.493  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   48    1                                                  
CONECT    3    4    2   49                                                  
CONECT    4    5    3   50                                                  
CONECT    5    7    4   47    6                                             
CONECT    6    5   51                                                       
CONECT    7    8    5   52   53                                             
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   33   12   10   54                                             
CONECT   12   11   26   13   55                                             
CONECT   13   14   12                                                       
CONECT   14   15   16   13                                                  
CONECT   15   14                                                            
CONECT   16   17   14   56                                                  
CONECT   17   18   16   57                                                  
CONECT   18   25   19   17                                                  
CONECT   19   18   20   58                                                  
CONECT   20   21   19   59                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   60                                                       
CONECT   23   24   21   25                                                  
CONECT   24   23   61                                                       
CONECT   25   18   23   62                                                  
CONECT   26   12   27   63   64                                             
CONECT   27   32   26   29   28                                             
CONECT   28   27   65                                                       
CONECT   29   31   27   30                                                  
CONECT   30   29                                                            
CONECT   31   29   66                                                       
CONECT   32   27   33   67   68                                             
CONECT   33   32   11   34   69                                             
CONECT   34   35   33                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38   70                                                  
CONECT   38   37   39   71                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   72                                                  
CONECT   41   40   42   73                                                  
CONECT   42   41   44   43                                                  
CONECT   43   42   74                                                       
CONECT   44   42   46   45                                                  
CONECT   45   44   75                                                       
CONECT   46   44   39   76                                                  
CONECT   47    5   48   77                                                  
CONECT   48    2   47   78                                                  
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   43                                                            
CONECT   75   45                                                            
CONECT   76   46                                                            
CONECT   77   47                                                            
CONECT   78   48                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
   -2.0807   -4.7376    3.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -3.9892    3.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -2.7987    4.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.9912    4.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -2.1942    4.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6879   -2.4306    5.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -0.9461    3.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.5467    2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -0.9640    1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.3883    1.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.9457    0.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1642    2.3654    0.4625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8298    3.0180   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    3.5430   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    3.5977    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    4.0149   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    4.6273   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    5.1040   -3.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    6.3840   -4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    6.8658   -5.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    6.0588   -6.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    6.5278   -7.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₀O₁₅

Average Mass

666.5880 Da

Monoisotopic Mass

666.15847 Da

IUPAC Name

(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-4-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}cyclohexane-1-carboxylic acid

Traditional Name

(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-4-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(O[H])C([H])([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]([H])(OC(=O)C([H])([H])C2(O[H])C([H])=C([H])C(=O)C([H])=C2[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])C1([H])[H]

InChI Identifier

InChI=1S/C33H30O15/c34-20-9-11-32(44,12-10-20)17-29(41)48-30-25(46-27(39)7-3-18-1-5-21(35)23(37)13-18)15-33(45,31(42)43)16-26(30)47-28(40)8-4-19-2-6-22(36)24(38)14-19/h1-14,25-26,30,35-38,44-45H,15-17H2,(H,42,43)/b7-3+,8-4+/t25-,26-,30-,33+/m1/s1

InChI Key

DZRRTODRIPCTQN-PRCCOXIXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hubertia ambavilla	JEOL database	Sprogoe, K., J. Nat. Prod. 70, 1472 (2007)
Hubertia tomentosa	JEOL database	Sprogoe, K., J. Nat. Prod. 70, 1472 (2007)

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	2.48	ALOGPS
logP	2.87	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	254.65 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	165.74 m³·mol⁻¹	ChemAxon
Polarizability	65.33 Å³	ChemAxon
Number of Rings	4	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

Sprogoe, K. (2007). Sprogoe, K., J. Nat. Prod. 70, 1472 (2007). J. Nat. Prod..

Showing NP-Card for 3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+ (NP0033224)

MOL for NP0033224 (3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+)

3D MOL for NP0033224 (3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+)

3D SDF for NP0033224 (3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+)

3D-SDF for NP0033224 (3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+)

PDB for NP0033224 (3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+)

3D PDB for NP0033224 (3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+)

SMILES for NP0033224 (3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+)

INCHI for NP0033224 (3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+)

Structure for NP0033224 (3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+)

3D Structure for NP0033224 (3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic+)