NP-MRD: Showing NP-Card for Calabricoside B (NP0025804)

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Record Information

Version

2.0

Created at

2021-06-19 17:49:43 UTC

Updated at

2021-06-29 23:50:58 UTC

NP-MRD ID

NP0025804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calabricoside B

Provided By

JEOL Database JEOL Logo

Description

Calabricoside B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Calabricoside B is found in Putoria calabrica. Calabricoside B was first documented in 2001 (PMID: 11473436). Based on a literature review very few articles have been published on calabricoside B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119493D          

108114  0  0  0  0            999 V2000
   -3.6297   -4.6041   -3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -3.4252   -3.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5129   -2.5873   -4.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.7265   -5.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8618   -0.8971   -4.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    0.1694   -3.8580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6643    0.4957   -2.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4384    1.1743   -1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    1.3021   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934    0.3791    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485   -0.8900    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -2.0998    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -3.3223    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -3.3333    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259   -4.4946    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663   -2.1415    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -2.1596   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -0.9239    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    0.4895    1.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    1.5454    1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    1.5163    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    2.5408    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.5974    3.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    1.3626    4.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2631    1.1298    5.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -0.0903    6.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5777   -0.2888    7.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2613   -0.2949    6.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -0.0153    6.9833 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4047   -1.2384    7.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077    0.2781    5.8424 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3212    0.4709    6.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.5147    5.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4664    1.6679    3.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    3.6234    2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    3.6513    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    4.7211    0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    2.6027    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    2.5589   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    3.5175   -1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    1.1756   -2.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    2.2675   -3.8759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9674    2.6282   -4.3285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7552    3.2439   -3.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    1.3691   -4.8138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0733    1.6636   -5.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -2.5771   -6.3322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7790   -2.9098   -7.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -3.8968   -5.7369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1954   -5.0114   -6.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -3.9036   -4.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3093   -3.0211   -3.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -3.2033   -2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -4.0786   -1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -2.1107   -2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -2.0163   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.9390   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    0.3432   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.3576   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.0938    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    2.0630    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -0.1710    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -0.4468    2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972   -1.1822    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431   -5.2655   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -4.2473   -2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -5.1882   -4.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -2.8439   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -1.0984   -5.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -0.1826   -3.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -0.4664   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -2.1020    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -4.2394    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -5.2337    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277   -3.1057   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -0.0135   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    0.6821    3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    0.5288    3.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -0.9245    5.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.5306    8.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -1.2356    8.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963    0.5296    6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.7787    7.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691   -1.1664    7.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904   -0.5926    5.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8696    0.7855    5.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018    2.4131    5.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    2.3744    3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    4.4385    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    4.6540   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.9988   -4.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    3.1303   -3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    3.3642   -5.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    3.4326   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    1.1026   -5.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074    2.3135   -4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -1.9821   -6.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -3.2403   -7.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -4.0530   -6.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -4.8820   -7.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -4.9182   -3.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -1.3974   -3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -2.7822   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    0.5811   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.3406   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.8487    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    0.3745    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -2.1579    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 29 30  1  0  0  0  0
 39 40  2  0  0  0  0
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 10 11  1  0  0  0  0
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 41  7  1  0  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
 14 15  1  0  0  0  0
  9  8  1  0  0  0  0
 36 37  1  0  0  0  0
 22 23  1  0  0  0  0
 45 46  1  0  0  0  0
 22 35  2  0  0  0  0
 27 28  1  0  0  0  0
 35 36  1  0  0  0  0
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 33 24  1  0  0  0  0
 49 51  1  0  0  0  0
 49 47  1  0  0  0  0
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  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 51  1  0  0  0  0
 49 50  1  0  0  0  0
 20 21  2  0  0  0  0
 52 53  1  0  0  0  0
 21 22  1  0  0  0  0
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M  END

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -3.6297   -4.6041   -3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -3.4252   -3.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5129   -2.5873   -4.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.7265   -5.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8618   -0.8971   -4.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6643    0.4957   -2.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4384    1.1743   -1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9217    0.4895    1.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7788    2.5408    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.5974    3.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    1.3626    4.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2631    1.1298    5.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5777   -0.2888    7.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -0.2949    6.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -0.0153    6.9833 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4047   -1.2384    7.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077    0.2781    5.8424 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3212    0.4709    6.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119493D          

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M  END
> <DATABASE_ID>
NP0025804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(OC4=C(OC5=C([H])C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])OC([H])([H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/b7-3+/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1

> <INCHI_KEY>
BHZKXYVGAILXRA-DUXRVPMWSA-N

> <FORMULA>
C41H44O23

> <MOLECULAR_WEIGHT>
904.78

> <EXACT_MASS>
904.227337677

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
84.48120229089585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-0.07973405166666656

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.483628061865153

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.080552260764602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.691555626615056

> <JCHEM_POLAR_SURFACE_AREA>
370.97

> <JCHEM_REFRACTIVITY>
209.85650000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
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   -2.7790   -2.9098   -7.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1430   -3.2033   -2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6084   -2.0163   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.9390   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    0.3432   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.3576   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.0938    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    2.0630    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -0.1710    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -0.4468    2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972   -1.1822    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2790    1.1026   -5.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074    2.3135   -4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -1.9821   -6.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -3.2403   -7.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -4.0530   -6.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -4.8820   -7.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -4.9182   -3.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -1.3974   -3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -2.7822   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    0.5811   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.3406   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.8487    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    0.3745    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -2.1579    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 19  1  0
 19 20  1  0
 29 30  1  0
 39 40  2  0
 31 32  1  0
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 33 34  1  0
 11 12  2  0
 45  6  1  0
 12 13  1  0
 45 43  1  0
 13 14  2  0
 43 42  1  0
 14 16  1  0
 42 41  1  0
 16 18  2  0
 18 11  1  0
 41  7  1  0
 16 17  1  0
  7  6  1  0
 14 15  1  0
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 36 37  1  0
 22 23  1  0
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  2  1  1  0
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  4  5  1  0
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 35 89  1  0
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 12 72  1  0
 13 73  1  0
 18 76  1  0
 17 75  1  0
 15 74  1  0
 37 90  1  0
  4 69  1  6
 48 98  1  0
 51101  1  1
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  1
 47 97  1  6
 49 99  1  6
 50100  1  0
 55102  1  0
 56103  1  0
 58104  1  0
 59105  1  0
 64108  1  0
 63107  1  0
 61106  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.630  -4.604  -3.243  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.733  -3.425  -3.609  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.513  -2.587  -4.479  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.747  -1.726  -5.314  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.862  -0.897  -4.567  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.537   0.169  -3.858  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.664   0.496  -2.628  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.438   1.174  -1.626  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.721   1.302  -0.450  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.693   0.379   0.533  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.449  -0.890   0.465  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.804  -2.100   0.783  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.480  -3.322   0.708  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.813  -3.333   0.327  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.526  -4.495   0.224  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.466  -2.142   0.029  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.779  -2.160  -0.346  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.801  -0.924   0.099  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.922   0.490   1.681  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.054   1.545   1.790  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.843   1.516   2.861  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.779   2.541   3.012  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.749   2.597   3.973  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.107   1.363   4.613  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.263   1.130   5.743  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.603  -0.090   6.431  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.578  -0.289   7.551  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.261  -0.295   6.991  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.031  -0.015   6.983  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.405  -1.238   7.618  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.008   0.278   5.842  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.321   0.471   6.392  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.577   1.515   5.055  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.466   1.668   3.931  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.767   3.623   2.127  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.868   3.651   1.065  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.947   4.721   0.216  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.036   2.603   0.888  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.956   2.559  -0.253  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.054   3.518  -1.018  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.447   1.176  -2.962  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.554   2.268  -3.876  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.967   2.628  -4.329  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.755   3.244  -3.302  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.685   1.369  -4.814  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.073   1.664  -5.025  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.956  -2.577  -6.332  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.779  -2.910  -7.472  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.420  -3.897  -5.737  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.195  -5.011  -6.209  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.383  -3.904  -4.207  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.309  -3.021  -3.793  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.143  -3.203  -2.528  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.204  -4.079  -1.753  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.088  -2.111  -2.216  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.608  -2.016  -0.982  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.491  -0.939  -0.505  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.508   0.343  -1.079  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.320   1.358  -0.556  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.112   1.094   0.554  0.00  0.00           C+0
HETATM   61  O   UNK     0       4.895   2.063   1.116  0.00  0.00           O+0
HETATM   62  C   UNK     0       4.102  -0.171   1.131  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.871  -0.447   2.226  0.00  0.00           O+0
HETATM   64  C   UNK     0       3.297  -1.182   0.616  0.00  0.00           C+0
HETATM   65  H   UNK     0      -3.143  -5.266  -2.519  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.570  -4.247  -2.809  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.899  -5.188  -4.128  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.554  -2.844  -2.697  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.455  -1.098  -5.868  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.517  -0.183  -3.511  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.350  -0.466  -2.206  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.758  -2.102   1.084  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.946  -4.239   0.938  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.931  -5.234   0.441  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.028  -3.106  -0.331  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.348  -0.014  -0.134  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.791   0.682   3.555  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.035   0.529   3.904  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.497  -0.925   5.724  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.618   0.531   8.276  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.730  -1.236   8.076  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.196   0.530   6.473  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.108   0.779   7.737  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.369  -1.166   7.772  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.090  -0.593   5.180  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.870   0.786   5.645  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.702   2.413   5.673  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.078   2.374   3.373  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.474   4.439   2.255  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.209   4.654  -0.431  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.050   1.999  -4.750  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.069   3.130  -3.409  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.921   3.364  -5.138  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.178   3.433  -2.529  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.279   1.103  -5.797  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.307   2.313  -4.327  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.115  -1.982  -6.709  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.622  -3.240  -7.099  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.404  -4.053  -6.121  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.267  -4.882  -7.177  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.147  -4.918  -3.860  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.290  -1.397  -3.005  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.370  -2.782  -0.244  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.879   0.581  -1.933  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.300   2.341  -1.017  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.851   2.849   0.542  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.372   0.375   2.425  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.310  -2.158   1.095  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    3   51    1   68                                             
CONECT    3    4    2                                                       
CONECT    4   47    3    5   69                                             
CONECT    5    6    4                                                       
CONECT    6   45    7    5   70                                             
CONECT    7   41    6    8   71                                             
CONECT    8    9    7                                                       
CONECT    9    8   39   10                                                  
CONECT   10   19   11    9                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   72                                                  
CONECT   13   12   14   73                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   74                                                       
CONECT   16   14   18   17                                                  
CONECT   17   16   75                                                       
CONECT   18   16   11   76                                                  
CONECT   19   10   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20   22   77                                                  
CONECT   22   23   35   21                                                  
CONECT   23   22   24                                                       
CONECT   24   33   25   23   78                                             
CONECT   25   26   24                                                       
CONECT   26   29   25   27   79                                             
CONECT   27   28   26   80   81                                             
CONECT   28   27   82                                                       
CONECT   29   30   31   26   83                                             
CONECT   30   29   84                                                       
CONECT   31   32   33   29   85                                             
CONECT   32   31   86                                                       
CONECT   33   34   24   31   87                                             
CONECT   34   33   88                                                       
CONECT   35   22   36   89                                                  
CONECT   36   37   35   38                                                  
CONECT   37   36   90                                                       
CONECT   38   36   20   39                                                  
CONECT   39   40   38    9                                                  
CONECT   40   39                                                            
CONECT   41   42    7                                                       
CONECT   42   43   41   91   92                                             
CONECT   43   45   42   44   93                                             
CONECT   44   43   94                                                       
CONECT   45    6   43   46   95                                             
CONECT   46   45   96                                                       
CONECT   47   49    4   48   97                                             
CONECT   48   47   98                                                       
CONECT   49   51   47   50   99                                             
CONECT   50   49  100                                                       
CONECT   51   49    2   52  101                                             
CONECT   52   53   51                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56  102                                                  
CONECT   56   55   57  103                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57   59  104                                                  
CONECT   59   58   60  105                                                  
CONECT   60   59   62   61                                                  
CONECT   61   60  106                                                       
CONECT   62   60   64   63                                                  
CONECT   63   62  107                                                       
CONECT   64   62   57  108                                                  
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    4                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   15                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   21                                                            
CONECT   78   24                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   37                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   46                                                            
CONECT   97   47                                                            
CONECT   98   48                                                            
CONECT   99   49                                                            
CONECT  100   50                                                            
CONECT  101   51                                                            
CONECT  102   55                                                            
CONECT  103   56                                                            
CONECT  104   58                                                            
CONECT  105   59                                                            
CONECT  106   61                                                            
CONECT  107   63                                                            
CONECT  108   64                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  228    0
END

RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -3.6297   -4.6041   -3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -3.4252   -3.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5129   -2.5873   -4.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.7265   -5.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8618   -0.8971   -4.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    0.1694   -3.8580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6643    0.4957   -2.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4384    1.1743   -1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    1.3021   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934    0.3791    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485   -0.8900    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -2.0998    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -3.3223    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
3-{[2-O-(6-deoxy-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one	ChEBI
Quercetin-3-O-[4''-O-caffeoyl-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]-7-O-beta-D-glucopyranoside	ChEBI
3-{[2-O-(6-deoxy-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-a-L-mannopyranosyl)-a-L-arabinopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-(b-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one	Generator
3-{[2-O-(6-deoxy-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one	Generator
Quercetin-3-O-[4''-O-caffeoyl-a-L-rhamnopyranosyl-(1->2)-a-L-arabinopyranoside]-7-O-b-D-glucopyranoside	Generator
Quercetin-3-O-[4''-O-caffeoyl-α-L-rhamnopyranosyl-(1->2)-α-L-arabinopyranoside]-7-O-β-D-glucopyranoside	Generator
Quercetin-3-O-(4' ''-O-caffeoyl-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside)-7-O-beta-D-glucopyranoside	MeSH

Chemical Formula

C₄₁H₄₄O₂₃

Average Mass

904.7800 Da

Monoisotopic Mass

904.22734 Da

IUPAC Name

(2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(OC4=C(OC5=C([H])C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])OC([H])([H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/b7-3+/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1

InChI Key

BHZKXYVGAILXRA-DUXRVPMWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Plocama calabrica	JEOL database	Calis, I., et al, J. Nat. prod. 64, 961 (2001)
Putoria calabrica	KNApSAcK Database	22123792

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	1.36	ALOGPS
logP	-0.08	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	370.97 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	209.86 m³·mol⁻¹	ChemAxon
Polarizability	84.48 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00013887

Chemspider ID

9248148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65551

Good Scents ID

Not Available

References

General References

Calis I, Heilmann J, Tasdemir D, Linden A, Ireland CM, Sticher O: Flavonoid, iridoid, and lignan glycosides from Putoria calabrica. J Nat Prod. 2001 Jul;64(7):961-4. doi: 10.1021/np000614h. [PubMed:11473436 ]
Calis, I., et al. (2001). Calis, I., et al, J. Nat. prod. 64, 961 (2001). J. Nat. Prod..

Showing NP-Card for Calabricoside B (NP0025804)

MOL for NP0025804 (Calabricoside B)

3D MOL for NP0025804 (Calabricoside B)

3D SDF for NP0025804 (Calabricoside B)

3D-SDF for NP0025804 (Calabricoside B)

PDB for NP0025804 (Calabricoside B)

3D PDB for NP0025804 (Calabricoside B)

SMILES for NP0025804 (Calabricoside B)

INCHI for NP0025804 (Calabricoside B)

Structure for NP0025804 (Calabricoside B)

3D Structure for NP0025804 (Calabricoside B)