NP-MRD: Showing NP-Card for Deoxycalyxin A (NP0025496)

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Record Information

Version

2.0

Created at

2021-06-19 17:36:27 UTC

Updated at

2021-06-29 23:50:30 UTC

NP-MRD ID

NP0025496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deoxycalyxin A

Provided By

JEOL Database JEOL Logo

Description

Deoxycalyxin A is found in Alpinia blepharocalyx and Alpinia roxburghii. Deoxycalyxin A was first documented in 2001 (Tezuka, Y., et al.). Based on a literature review very few articles have been published on Calyxin a.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

 77 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  8  7  1  0
  7 30  2  0
 24 25  1  0
 30 32  1  0
 22 21  1  0
 32  3  2  0
 25 26  2  0
  3  4  1  0
  8  9  1  0
  4  5  2  0
  5  7  1  0
 26 28  1  0
  5  6  1  0
 19 18  1  0
 30 31  1  0
 28 29  2  0
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 29 23  1  0
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 33 35  1  0
 26 27  1  0
 35 36  2  0
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 11 12  2  0
 37 38  2  0
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 16 17  2  0
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 22 63  1  0
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 21 62  1  0
 19 59  1  6
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  8 49  1  1
  9 50  1  0
 10 51  1  0
 24 65  1  0
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 29 69  1  0
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 39 74  1  0
 42 76  1  0
 43 77  1  0
 41 75  1  0
 20 60  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652306192119363D          

 77 80  0  0  0  0            999 V2000
    0.7197   -4.5250   -1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -3.8002   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -2.5744   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -2.4932    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -1.2631    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.2572    1.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.0942    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    1.2274    0.3457 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0226    1.9005   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.9494   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.5976   -2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    3.7841   -2.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    4.3856   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    3.8084   -4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8588    4.4278   -5.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848    2.6394   -3.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    2.0399   -2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    2.1964    1.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7486    1.5439    2.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7356    0.9738    3.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    2.5596    3.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0114    1.9384    4.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8843    0.8077    3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.0312    2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -0.0291    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.3128    2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -2.3213    2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -1.5544    3.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.4936    4.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.1933   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.9536   -1.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -1.4171   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -1.4241   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -0.7038   -3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -2.2100   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -2.3174   -2.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -3.0629   -2.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -3.0273   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019   -3.7299   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9342   -4.4600   -2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1012   -5.1308   -1.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946   -4.4956   -3.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -3.7915   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -3.9648   -2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -5.4587   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -4.7775   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -3.3772    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -0.4204    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.0173    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    2.3603   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    1.4662   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    4.2586   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    5.3029   -4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6342    3.9073   -5.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    2.1820   -4.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    1.1248   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    2.6070    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    3.0469    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206    0.7258    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.5655    3.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    3.3132    3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    3.0878    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    2.7160    4.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806    1.5931    4.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    2.0305    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609    0.1479    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -3.1470    2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -2.5540    4.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.6960    4.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    0.6939   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -2.6706   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -1.8555   -3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193   -2.4433   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -3.6981   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3595   -5.5747   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053   -5.0579   -4.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056   -3.8224   -4.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 11  1  0  0  0  0
 23 24  2  0  0  0  0
 14 15  1  0  0  0  0
  8  7  1  0  0  0  0
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 24 25  1  0  0  0  0
 30 32  1  0  0  0  0
 22 21  1  0  0  0  0
 32  3  2  0  0  0  0
 25 26  2  0  0  0  0
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  8  9  1  0  0  0  0
  4  5  2  0  0  0  0
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 26 28  1  0  0  0  0
  5  6  1  0  0  0  0
 19 18  1  0  0  0  0
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 28 29  2  0  0  0  0
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 29 23  1  0  0  0  0
 33 34  2  0  0  0  0
  9 10  2  0  0  0  0
 33 35  1  0  0  0  0
 26 27  1  0  0  0  0
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 12 13  1  0  0  0  0
 39 40  2  0  0  0  0
 18  8  1  0  0  0  0
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 24 65  1  0  0  0  0
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 28 68  1  0  0  0  0
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  4 47  1  0  0  0  0
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 31 70  1  0  0  0  0
 35 71  1  0  0  0  0
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 42 76  1  0  0  0  0
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 41 75  1  0  0  0  0
 20 60  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(OC([H])([H])[H])C([H])=C(O[H])C(=C2O[H])[C@@]([H])(C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)19-10-24-7-16-28(38)17-8-24)25(11-2-22-3-12-26(36)13-4-22)20-29(39)18-9-23-5-14-27(37)15-6-23/h2-8,10-17,19,21,25,29,36-39,41-42H,9,18,20H2,1H3/b11-2+,19-10+/t25-,29-/m0/s1

> <INCHI_KEY>
QFJRXXRSLNGSSQ-UCLDVTQQSA-N

> <FORMULA>
C35H34O8

> <MOLECULAR_WEIGHT>
582.649

> <EXACT_MASS>
582.225368055

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.822170125947004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{2,4-dihydroxy-3-[(1E,3R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
7.378916337333333

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.422540125442056

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.980770231514367

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7028485991957734

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
168.0176

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calyxin A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    0.7197   -4.5250   -1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -3.8002   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -2.5744   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -2.4932    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -1.2631    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.2572    1.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.0942    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    1.2274    0.3457 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0226    1.9005   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.9494   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.5976   -2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    3.7841   -2.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    4.3856   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    3.8084   -4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8588    4.4278   -5.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848    2.6394   -3.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4513    2.1964    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8843    0.8077    3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0297   -1.4171   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0993   -3.7915   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -3.9648   -2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -5.4587   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -4.7775   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -3.3772    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -0.4204    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.0173    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    2.3603   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    1.4662   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    4.2586   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    5.3029   -4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6342    3.9073   -5.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    2.1820   -4.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    1.1248   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    2.6070    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    3.0469    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206    0.7258    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.5655    3.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    3.3132    3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    3.0878    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    2.7160    4.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806    1.5931    4.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    2.0305    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609    0.1479    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -3.1470    2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -2.5540    4.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.6960    4.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    0.6939   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -2.6706   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -1.8555   -3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193   -2.4433   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -3.6981   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3595   -5.5747   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053   -5.0579   -4.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056   -3.8224   -4.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 11  1  0
 23 24  2  0
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 40 41  1  0
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  8 49  1  1
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 28 68  1  0
 29 69  1  0
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  4 47  1  0
  6 48  1  0
 31 70  1  0
 35 71  1  0
 36 72  1  0
 38 73  1  0
 39 74  1  0
 42 76  1  0
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 41 75  1  0
 20 60  1  0
  1 44  1  0
  1 45  1  0
  1 46  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       0.720  -4.525  -1.753  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.096  -3.800  -0.828  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.460  -2.574  -0.570  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.432  -2.493   0.423  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.012  -1.263   0.726  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.856  -1.257   1.804  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.699  -0.094   0.007  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.389   1.227   0.346  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.023   1.901  -0.859  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.348   1.949  -1.078  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.972   2.598  -2.240  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.473   3.784  -2.795  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.116   4.386  -3.880  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.264   3.808  -4.408  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.859   4.428  -5.466  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.785   2.639  -3.865  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.141   2.040  -2.778  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.451   2.196   1.103  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.749   1.544   2.306  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.736   0.974   3.172  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.126   2.560   3.057  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.011   1.938   4.151  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.884   0.808   3.658  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.858   1.031   2.673  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.615  -0.029   2.172  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.411  -1.313   2.661  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.164  -2.321   2.138  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.466  -1.554   3.652  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.706  -0.494   4.152  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.681  -0.193  -0.963  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.299   0.954  -1.620  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.030  -1.417  -1.226  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.093  -1.424  -2.194  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.018  -0.704  -3.188  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.311  -2.210  -1.868  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.293  -2.317  -2.775  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.536  -3.063  -2.541  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.207  -3.027  -1.312  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.402  -3.730  -1.135  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.934  -4.460  -2.189  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.101  -5.131  -1.974  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.295  -4.496  -3.424  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.099  -3.792  -3.598  0.00  0.00           C+0
HETATM   44  H   UNK     0       0.860  -3.965  -2.684  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.203  -5.459  -1.993  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.689  -4.777  -1.309  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.718  -3.377   0.987  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.708  -0.420   2.295  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.225   1.017   1.025  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.339   2.360  -1.569  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.031   1.466  -0.383  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.586   4.259  -2.385  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.722   5.303  -4.308  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.634   3.907  -5.732  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.683   2.182  -4.267  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.554   1.125  -2.360  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.692   2.607   0.425  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.051   3.047   1.454  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.121   0.726   1.943  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.256   0.566   3.916  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.515   3.313   3.532  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.764   3.088   2.338  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.659   2.716   4.575  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.381   1.593   4.979  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.025   2.030   2.277  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.361   0.148   1.402  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.941  -3.147   2.599  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.304  -2.554   4.043  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.967  -0.696   4.923  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.193   0.694  -2.432  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.376  -2.671  -0.889  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.192  -1.855  -3.756  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.819  -2.443  -0.480  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.916  -3.698  -0.178  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.360  -5.575  -2.798  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.705  -5.058  -4.256  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.606  -3.822  -4.567  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3   32    4    2                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   48                                                       
CONECT    7    8   30    5                                                  
CONECT    8    7    9   18   49                                             
CONECT    9    8   10   50                                                  
CONECT   10    9   11   51                                                  
CONECT   11   17   12   10                                                  
CONECT   12   11   13   52                                                  
CONECT   13   12   14   53                                                  
CONECT   14   15   13   16                                                  
CONECT   15   14   54                                                       
CONECT   16   14   17   55                                                  
CONECT   17   11   16   56                                                  
CONECT   18   19    8   57   58                                             
CONECT   19   18   21   20   59                                             
CONECT   20   19   60                                                       
CONECT   21   22   19   61   62                                             
CONECT   22   21   23   63   64                                             
CONECT   23   24   29   22                                                  
CONECT   24   23   25   65                                                  
CONECT   25   24   26   66                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   67                                                       
CONECT   28   26   29   68                                                  
CONECT   29   28   23   69                                                  
CONECT   30    7   32   31                                                  
CONECT   31   30   70                                                       
CONECT   32   30    3   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   71                                                  
CONECT   36   35   37   72                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   73                                                  
CONECT   39   38   40   74                                                  
CONECT   40   39   42   41                                                  
CONECT   41   40   75                                                       
CONECT   42   40   43   76                                                  
CONECT   43   42   37   77                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   41                                                            
CONECT   76   42                                                            
CONECT   77   43                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
    0.7197   -4.5250   -1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -3.8002   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -2.5744   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -2.4932    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -1.2631    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.2572    1.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.0942    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    1.2274    0.3457 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0226    1.9005   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.9494   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.5976   -2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    3.7841   -2.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    4.3856   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    3.8084   -4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8588    4.4278   -5.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848    2.6394   -3.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    2.0399   -2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    2.1964    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    1.5439    2.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7356    0.9738    3.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    2.5596    3.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    1.9384    4.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    0.8077    3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.0312    2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -0.0291    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.3128    2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -2.3213    2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -1.5544    3.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.4936    4.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.1933   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.9536   -1.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -1.4171   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -1.4241   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -0.7038   -3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -2.2100   -1.8681 C   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

C₃₅H₃₄O₈

Average Mass

582.6490 Da

Monoisotopic Mass

582.22537 Da

IUPAC Name

(2E)-1-{2,4-dihydroxy-3-[(1E,3R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

calyxin A

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(OC([H])([H])[H])C([H])=C(O[H])C(=C2O[H])[C@@]([H])(C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)19-10-24-7-16-28(38)17-8-24)25(11-2-22-3-12-26(36)13-4-22)20-29(39)18-9-23-5-14-27(37)15-6-23/h2-8,10-17,19,21,25,29,36-39,41-42H,9,18,20H2,1H3/b11-2+,19-10+/t25-,29-/m0/s1

InChI Key

QFJRXXRSLNGSSQ-UCLDVTQQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Alpinia blepharocalyx	JEOL database	Tezuka, Y., et al, J. Nat. Prod. 64, 208 (2001)
Alpinia roxburghii	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.94	ALOGPS
logP	7.38	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	6.98	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.02 m³·mol⁻¹	ChemAxon
Polarizability	62.82 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00008123

Chemspider ID

8992391

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

Not Available

Good Scents ID

Not Available

References

General References

Tezuka, Y., et al. (2001). Tezuka, Y., et al, J. Nat. Prod. 64, 208 (2001). J. Nat. Prod..

Showing NP-Card for Deoxycalyxin A (NP0025496)

MOL for NP0025496 (Deoxycalyxin A)

3D MOL for NP0025496 (Deoxycalyxin A)

3D SDF for NP0025496 (Deoxycalyxin A)

3D-SDF for NP0025496 (Deoxycalyxin A)

PDB for NP0025496 (Deoxycalyxin A)

3D PDB for NP0025496 (Deoxycalyxin A)

SMILES for NP0025496 (Deoxycalyxin A)

INCHI for NP0025496 (Deoxycalyxin A)

Structure for NP0025496 (Deoxycalyxin A)

3D Structure for NP0025496 (Deoxycalyxin A)