NP-MRD: Showing NP-Card for terpecurcumin G (NP0037128)

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Record Information

Version

2.0

Created at

2021-06-20 20:07:24 UTC

Updated at

2021-06-30 00:09:09 UTC

NP-MRD ID

NP0037128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

terpecurcumin G

Provided By

JEOL Database JEOL Logo

Description

terpecurcumin G is found in Curcuma longa. terpecurcumin G was first documented in 2012 (Lin, X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122073D          

 82 84  0  0  0  0            999 V2000
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  -10.0343    3.2500    7.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    8.2509   -1.4986   -6.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -1.6156    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -0.0491    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -1.6138    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -1.9196   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -2.6717   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -3.2913    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0474    0.2438    3.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4396    1.8699    5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0194    3.8586    7.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  1  0
 30 31  2  3
 39  5  2  0
 35 20  1  0
  5  4  1  0
  4  3  2  0
 31 32  1  0
  5  6  1  0
 20 22  1  0
  6  7  2  0
 35 36  1  0
  7  8  1  0
 23 24  1  0
  8 10  1  0
 20 21  1  0
 10 11  2  0
 24 25  1  0
 11 13  1  0
 25 26  1  0
 13 14  2  0
 14 15  1  0
  3  2  1  0
 31 33  1  0
 41 42  1  0
 25 27  1  0
  8  9  2  0
 24 60  1  6
 11 12  1  0
 23 22  2  0
 20 19  1  6
 16 15  2  0
 27 28  1  0
 15 38  1  0
 24 34  1  0
 38 37  2  0
  3 41  1  0
 37 18  1  0
 28 30  1  0
 18 17  2  0
 17 16  1  0
 41 40  2  0
  2  1  1  0
 18 19  1  0
 34 35  1  0
 28 29  2  0
 23 59  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  1
 22 58  1  0
 25 61  1  1
 27 65  1  0
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 32 69  1  0
 32 70  1  0
 36 77  1  0
 21 55  1  0
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 33 71  1  0
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 40 81  1  0
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  4 46  1  0
  6 47  1  0
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 10 49  1  0
 13 51  1  0
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 42 82  1  0
 12 50  1  0
 16 53  1  0
 38 79  1  0
 37 78  1  0
 17 54  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652306202122073D          

 82 84  0  0  0  0            999 V2000
   -8.6792    3.1166    8.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0343    3.2500    7.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4541    2.4260    6.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6653    1.5122    5.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2273    0.7283    4.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4324   -0.2568    4.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2315    0.0195    3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042   -1.0327    2.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274   -2.1764    2.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -0.6076    2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370   -1.4632    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719   -2.7839    1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -1.0540    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -1.8628    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -1.4349   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.2053   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    0.1522   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.7105   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -0.3376   -1.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1124   -1.0134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1694    0.9915    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.9941   -1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    0.9244   -1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -0.0344   -1.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9835    0.6653   -0.5627 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7368   -0.2139    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    1.1808   -1.6451 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5648    0.0953   -2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038   -0.6887   -2.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0872    0.0235   -3.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130   -0.3998   -4.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2562   -0.8231   -4.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1920   -0.4755   -6.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -0.7124   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4780   -1.1144   -0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6368   -2.1006   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -1.9574   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -2.3146   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5919    0.8519    4.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3839    1.7657    5.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8088    2.5421    6.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6071    3.4311    6.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9930    3.3837    7.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4775    2.1074    8.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5106    3.8170    8.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6156    1.3832    6.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8885   -1.2375    4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    0.9981    3.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    0.4215    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6443   -2.9541    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828   -0.0166    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -2.9115    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    0.4766   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    1.1015   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.8022   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.4099    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    1.4475    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    1.7171   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    1.5845   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -0.8250   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471    1.5529   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566   -0.3436    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9465   -1.2080    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876    0.2463    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812    1.9355   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978    1.7069   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    0.3439   -4.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3317   -1.9138   -4.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791   -0.4779   -4.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8015   -0.4014   -5.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -0.1833   -6.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175    0.1895   -7.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -1.4986   -6.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -1.6156    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -0.0491    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -1.6138    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -1.9196   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -2.6717   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -3.2913    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0474    0.2438    3.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4396    1.8699    5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0194    3.8586    7.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  1  0  0  0  0
 30 31  2  3  0  0  0
 39  5  2  0  0  0  0
 35 20  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
 31 32  1  0  0  0  0
  5  6  1  0  0  0  0
 20 22  1  0  0  0  0
  6  7  2  0  0  0  0
 35 36  1  0  0  0  0
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 23 24  1  0  0  0  0
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 11 13  1  0  0  0  0
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 13 14  2  0  0  0  0
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  3  2  1  0  0  0  0
 31 33  1  0  0  0  0
 41 42  1  0  0  0  0
 25 27  1  0  0  0  0
  8  9  2  0  0  0  0
 24 60  1  6  0  0  0
 11 12  1  0  0  0  0
 23 22  2  0  0  0  0
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 16 15  2  0  0  0  0
 27 28  1  0  0  0  0
 15 38  1  0  0  0  0
 24 34  1  0  0  0  0
 38 37  2  0  0  0  0
  3 41  1  0  0  0  0
 37 18  1  0  0  0  0
 28 30  1  0  0  0  0
 18 17  2  0  0  0  0
 17 16  1  0  0  0  0
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  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
 34 35  1  0  0  0  0
 28 29  2  0  0  0  0
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 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  1  0  0  0
 22 58  1  0  0  0  0
 25 61  1  1  0  0  0
 27 65  1  0  0  0  0
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 30 67  1  0  0  0  0
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 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 36 77  1  0  0  0  0
 21 55  1  0  0  0  0
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 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 40 81  1  0  0  0  0
 39 80  1  0  0  0  0
  4 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
 10 49  1  0  0  0  0
 13 51  1  0  0  0  0
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 42 82  1  0  0  0  0
 12 50  1  0  0  0  0
 16 53  1  0  0  0  0
 38 79  1  0  0  0  0
 37 78  1  0  0  0  0
 17 54  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(\C(\[H])=C(/[H])C1=C([H])C([H])=C(O[C@@]2(C([H])=C([H])[C@]([H])(C([H])([H])[C@]2([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])=C(\[H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O7/c1-23(2)18-30(38)19-24(3)27-16-17-35(4,34(40)21-27)42-31-13-8-25(9-14-31)6-11-28(36)22-29(37)12-7-26-10-15-32(39)33(20-26)41-5/h6-18,20,22,24,27,34,36,39-40H,19,21H2,1-5H3/b11-6+,12-7+,28-22-/t24-,27+,34-,35+/m0/s1

> <INCHI_KEY>
GZXCSJUAXCKPKE-PQDYMIOBSA-N

> <FORMULA>
C35H40O7

> <MOLECULAR_WEIGHT>
572.698

> <EXACT_MASS>
572.277403628

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
66.30223283128613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,4Z,6E)-5-hydroxy-7-(4-{[(1R,4R,6S)-6-hydroxy-1-methyl-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-yl]oxy}phenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
6.7203826283333346

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.835307313724165

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.877103702953317

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2765160429588995

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
170.24079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,4Z,6E)-5-hydroxy-7-(4-{[(1R,4R,6S)-6-hydroxy-1-methyl-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-yl]oxy}phenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
   -8.6792    3.1166    8.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0343    3.2500    7.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4541    2.4260    6.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6653    1.5122    5.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2273    0.7283    4.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4324   -0.2568    4.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2315    0.0195    3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042   -1.0327    2.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274   -2.1764    2.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -0.6076    2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370   -1.4632    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719   -2.7839    1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -1.0540    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -1.8628    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -1.4349   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.2053   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    0.1522   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.7105   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -0.3376   -1.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1124   -1.0134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1694    0.9915    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9592    1.1808   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    0.0953   -2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038   -0.6887   -2.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8130   -0.3998   -4.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2562   -0.8231   -4.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1920   -0.4755   -6.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -0.7124   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6368   -2.1006   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9690   -2.3146   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5919    0.8519    4.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3839    1.7657    5.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8088    2.5421    6.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6071    3.4311    6.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9930    3.3837    7.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4775    2.1074    8.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5106    3.8170    8.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6156    1.3832    6.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8885   -1.2375    4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    0.9981    3.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    0.4215    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6443   -2.9541    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828   -0.0166    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -2.9115    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    0.4766   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    1.1015   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.8022   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.4099    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    1.4475    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    1.7171   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    1.5845   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -0.8250   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471    1.5529   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566   -0.3436    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9465   -1.2080    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876    0.2463    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812    1.9355   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978    1.7069   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    0.3439   -4.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3317   -1.9138   -4.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791   -0.4779   -4.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8015   -0.4014   -5.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -0.1833   -6.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175    0.1895   -7.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -1.4986   -6.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -1.6156    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -0.0491    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -1.6138    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -1.9196   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -2.6717   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -3.2913    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0474    0.2438    3.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4396    1.8699    5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0194    3.8586    7.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  1  0
 30 31  2  3
 39  5  2  0
 35 20  1  0
  5  4  1  0
  4  3  2  0
 31 32  1  0
  5  6  1  0
 20 22  1  0
  6  7  2  0
 35 36  1  0
  7  8  1  0
 23 24  1  0
  8 10  1  0
 20 21  1  0
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  3  2  1  0
 31 33  1  0
 41 42  1  0
 25 27  1  0
  8  9  2  0
 24 60  1  6
 11 12  1  0
 23 22  2  0
 20 19  1  6
 16 15  2  0
 27 28  1  0
 15 38  1  0
 24 34  1  0
 38 37  2  0
  3 41  1  0
 37 18  1  0
 28 30  1  0
 18 17  2  0
 17 16  1  0
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  2  1  1  0
 18 19  1  0
 34 35  1  0
 28 29  2  0
 23 59  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  1
 22 58  1  0
 25 61  1  1
 27 65  1  0
 27 66  1  0
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 32 68  1  0
 32 69  1  0
 32 70  1  0
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 21 55  1  0
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 21 57  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 40 81  1  0
 39 80  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
 10 49  1  0
 13 51  1  0
 14 52  1  0
 42 82  1  0
 12 50  1  0
 16 53  1  0
 38 79  1  0
 37 78  1  0
 17 54  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.679   3.117   8.083  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.034   3.250   7.670  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.454   2.426   6.657  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.665   1.512   5.955  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.227   0.728   4.932  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.432  -0.257   4.189  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.232   0.020   3.659  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.504  -1.033   2.905  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.927  -2.176   2.770  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.209  -0.608   2.318  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.437  -1.463   1.627  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.772  -2.784   1.407  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.169  -1.054   1.049  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.343  -1.863   0.364  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.058  -1.435  -0.204  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.903  -0.205  -0.856  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.671   0.152  -1.410  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.418  -0.711  -1.302  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.591  -0.338  -1.894  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.654   0.112  -1.013  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.169   0.992   0.156  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.523   0.994  -1.892  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.862   0.924  -1.959  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.713  -0.034  -1.144  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.984   0.665  -0.563  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.737  -0.214   0.448  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.959   1.181  -1.645  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.565   0.095  -2.520  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.404  -0.689  -2.085  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.087   0.024  -3.934  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.813  -0.400  -4.987  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.256  -0.823  -4.938  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.192  -0.476  -6.356  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.873  -0.712  -0.033  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.478  -1.114  -0.518  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.637  -2.101  -1.553  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.265  -1.957  -0.705  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.969  -2.315  -0.152  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.592   0.852   4.637  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.384   1.766   5.331  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.809   2.542   6.327  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.607   3.431   6.994  0.00  0.00           O+0
HETATM   43  H   UNK     0      -7.993   3.384   7.273  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.477   2.107   8.457  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.511   3.817   8.907  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.616   1.383   6.196  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.889  -1.238   4.060  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.776   0.998   3.749  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.906   0.422   2.466  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.644  -2.954   1.827  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.883  -0.017   1.207  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.597  -2.912   0.220  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.743   0.477  -0.961  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.564   1.101  -1.927  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.521   1.802  -0.198  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.588   0.410   0.880  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.003   1.448   0.702  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.000   1.717  -2.515  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.358   1.585  -2.664  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.043  -0.825  -1.831  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.647   1.553  -0.007  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.157  -0.344   1.367  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.947  -1.208   0.041  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.688   0.246   0.738  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.481   1.936  -2.278  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.798   1.707  -1.170  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.061   0.344  -4.078  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.332  -1.914  -4.990  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.779  -0.478  -4.043  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.802  -0.401  -5.789  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.136  -0.183  -6.351  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.717   0.190  -7.050  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.251  -1.499  -6.742  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.399  -1.616   0.302  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.784  -0.049   0.836  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.949  -1.614   0.301  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.941  -1.920  -2.215  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.082  -2.672  -0.676  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.074  -3.291   0.316  0.00  0.00           H+0
HETATM   80  H   UNK     0     -12.047   0.244   3.858  0.00  0.00           H+0
HETATM   81  H   UNK     0     -13.440   1.870   5.099  0.00  0.00           H+0
HETATM   82  H   UNK     0     -12.019   3.859   7.647  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   41                                                  
CONECT    4    5    3   46                                                  
CONECT    5   39    4    6                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   49                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   50                                                       
CONECT   13   11   14   51                                                  
CONECT   14   13   15   52                                                  
CONECT   15   14   16   38                                                  
CONECT   16   15   17   53                                                  
CONECT   17   18   16   54                                                  
CONECT   18   37   17   19                                                  
CONECT   19   20   18                                                       
CONECT   20   35   22   21   19                                             
CONECT   21   20   55   56   57                                             
CONECT   22   20   23   58                                                  
CONECT   23   24   22   59                                                  
CONECT   24   23   25   60   34                                             
CONECT   25   24   26   27   61                                             
CONECT   26   25   62   63   64                                             
CONECT   27   25   28   65   66                                             
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   31   28   67                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   68   69   70                                             
CONECT   33   31   71   72   73                                             
CONECT   34   24   35   74   75                                             
CONECT   35   20   36   34   76                                             
CONECT   36   35   77                                                       
CONECT   37   38   18   78                                                  
CONECT   38   15   37   79                                                  
CONECT   39   40    5   80                                                  
CONECT   40   39   41   81                                                  
CONECT   41   42    3   40                                                  
CONECT   42   41   82                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   30                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   42                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
   -8.6792    3.1166    8.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0343    3.2500    7.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4541    2.4260    6.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6653    1.5122    5.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2315    0.0195    3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042   -1.0327    2.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274   -2.1764    2.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -0.6076    2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370   -1.4632    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719   -2.7839    1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -1.0540    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -1.8628    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -1.4349   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9835    0.6653   -0.5627 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.8130   -0.3998   -4.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2562   -0.8231   -4.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8088    2.5421    6.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5876    0.4099    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9997    1.7171   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    1.5845   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -0.8250   -1.8305 H   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

C₃₅H₄₀O₇

Average Mass

572.6980 Da

Monoisotopic Mass

572.27740 Da

IUPAC Name

(1E,4Z,6E)-5-hydroxy-7-(4-{[(1R,4R,6S)-6-hydroxy-1-methyl-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-yl]oxy}phenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

Traditional Name

(1E,4Z,6E)-5-hydroxy-7-(4-{[(1R,4R,6S)-6-hydroxy-1-methyl-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohex-2-en-1-yl]oxy}phenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

CAS Registry Number

Not Available

SMILES

[H]O\C(\C(\[H])=C(/[H])C1=C([H])C([H])=C(O[C@@]2(C([H])=C([H])[C@]([H])(C([H])([H])[C@]2([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])=C(\[H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C35H40O7/c1-23(2)18-30(38)19-24(3)27-16-17-35(4,34(40)21-27)42-31-13-8-25(9-14-31)6-11-28(36)22-29(37)12-7-26-10-15-32(39)33(20-26)41-5/h6-18,20,22,24,27,34,36,39-40H,19,21H2,1-5H3/b11-6+,12-7+,28-22-/t24-,27+,34-,35+/m0/s1

InChI Key

GZXCSJUAXCKPKE-PQDYMIOBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Curcuma longa	JEOL database	Lin, X., et al, J. Nat. Prod. 75, 2121 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Desmethoxycurcumin
Bisabolane sesquiterpenoid
Sesquiterpenoid
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated ketone
Enone
Vinylogous acid
Acryloyl-group
Ketone
Secondary alcohol
Ether
Enol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.39	ALOGPS
logP	6.72	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	170.24 m³·mol⁻¹	ChemAxon
Polarizability	66.3 Å³	ChemAxon
Number of Rings	3	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

Not Available

Chemspider ID

28646111

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

Lin, X., et al. (2012). Lin, X., et al, J. Nat. Prod. 75, 2121 (2012). J. Nat. Prod..

Showing NP-Card for terpecurcumin G (NP0037128)

MOL for NP0037128 (terpecurcumin G)

3D MOL for NP0037128 (terpecurcumin G)

3D SDF for NP0037128 (terpecurcumin G)

3D-SDF for NP0037128 (terpecurcumin G)

PDB for NP0037128 (terpecurcumin G)

3D PDB for NP0037128 (terpecurcumin G)

SMILES for NP0037128 (terpecurcumin G)

INCHI for NP0037128 (terpecurcumin G)

Structure for NP0037128 (terpecurcumin G)

3D Structure for NP0037128 (terpecurcumin G)