NP-MRD: Showing NP-Card for houttuynoid C (NP0041450)

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Record Information

Version

2.0

Created at

2021-06-20 23:21:47 UTC

Updated at

2021-06-30 00:15:58 UTC

NP-MRD ID

NP0041450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

houttuynoid C

Provided By

JEOL Database JEOL Logo

Description

houttuynoid C is found in Houttuynia cordata. houttuynoid C was first documented in 2012 (Chen, S.-D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101213D          

 84 88  0  0  0  0            999 V2000
    5.2081    0.7045    4.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -0.5692    4.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8457   -1.1670    3.1661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8135   -0.2656    2.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0932   -0.9497    1.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0182   -1.2778    0.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2470   -1.7951   -1.0780 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7634   -3.2418   -0.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6239   -3.5748   -1.8854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7127   -2.9756   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
    5.2081    0.7045    4.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -0.5692    4.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0715   -4.3248   -4.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451   -3.4673   -5.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8527   -1.4197   -3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182   -0.6641   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -3.5717    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -3.1127    6.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -1.1743    5.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    1.1995    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.2718   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    0.2753   -4.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.3495   -3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.3751   -5.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    3.1103   -3.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    1.9939   -4.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    4.0901   -4.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    1.8423   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    4.0443   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    2.9947   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    2.3762    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 30  2  0
  3  2  1  0
 23 24  2  0
 24 25  1  0
 23 30  1  0
  2  1  1  0
  6  5  1  0
  8  7  1  0
 35 44  1  0
 44 42  1  0
 23 22  1  0
 30 31  1  0
 31 33  1  0
 33 21  2  0
 21 22  1  0
 42 40  1  0
 40 37  1  0
 20 19  1  0
 37 36  1  0
 19 18  2  0
 36 35  1  0
 18 16  1  0
 16 15  2  0
 46 20  2  0
 21 20  1  0
 46 15  1  0
 40 41  1  0
 42 43  1  0
 44 45  1  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 46  1  0
  5  4  1  0
 16 17  1  0
 38 39  1  0
 31 32  2  0
 33 34  1  0
  9  8  1  0
 25 26  1  0
  4  3  1  0
 28 29  1  0
 25 27  2  0
 12 10  1  0
 10  9  1  0
  7  6  1  0
 10 11  2  0
 37 38  1  0
 35 34  1  0
  9 64  1  0
  9 65  1  0
  8 62  1  0
  8 63  1  0
  7 60  1  0
  7 61  1  0
  6 58  1  0
  6 59  1  0
  5 56  1  0
  5 57  1  0
  4 54  1  0
  4 55  1  0
  3 52  1  0
  3 53  1  0
  2 50  1  0
  2 51  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 35 74  1  1
 40 79  1  6
 41 80  1  0
 42 81  1  1
 43 82  1  0
 44 83  1  6
 45 84  1  0
 38 76  1  0
 38 77  1  0
 37 75  1  6
 39 78  1  0
 27 72  1  0
 24 70  1  0
 19 69  1  0
 18 68  1  0
 13 66  1  0
 17 67  1  0
 26 71  1  0
 29 73  1  0
M  END


  Mrv1652306212101213D          

 84 88  0  0  0  0            999 V2000
    5.2081    0.7045    4.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -0.5692    4.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8457   -1.1670    3.1661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8135   -0.2656    2.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0932   -0.9497    1.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0182   -1.2778    0.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2470   -1.7951   -1.0780 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7634   -3.2418   -0.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6239   -3.5748   -1.8854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7127   -2.9756   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -2.4620   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -3.0498   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -3.7345   -3.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975   -3.6260   -4.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -2.8616   -3.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189   -2.5101   -3.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7086   -2.9196   -4.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -1.7141   -2.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443   -1.2917   -1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.6574   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -1.2036   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -2.0514    0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -1.7803    2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -2.6924    3.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043   -2.4722    4.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -3.3886    5.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.3541    4.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -0.4450    3.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    0.6360    3.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.6561    2.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.2806    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    1.3109    1.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -0.0788   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    0.7566   -1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    0.8243   -1.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8362    0.1540   -2.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.9386   -3.9873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6137    1.2060   -4.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0743    2.3531   -3.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    2.1769   -4.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8789    3.3442   -4.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    2.4873   -2.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9345    3.8442   -2.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    2.2938   -1.5655 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1253    2.6573   -0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -2.4708   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    0.5425    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593    1.0306    5.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    1.5195    3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -0.3697    5.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -1.3141    4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -1.3782    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -2.1297    3.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    0.6520    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    0.0376    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -1.8571    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -0.2777    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -2.0128    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -0.3653   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -1.7481   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -1.1208   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -3.4448    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -3.9125   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -4.6631   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -3.2153   -2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -4.3248   -4.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451   -3.4673   -5.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8527   -1.4197   -3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182   -0.6641   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -3.5717    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -3.1127    6.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -1.1743    5.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    1.1995    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.2718   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    0.2753   -4.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.3495   -3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.3751   -5.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    3.1103   -3.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    1.9939   -4.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    4.0901   -4.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    1.8423   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    4.0443   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    2.9947   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    2.3762    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
  3  2  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 30  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 35 44  1  0  0  0  0
 44 42  1  0  0  0  0
 23 22  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 21  2  0  0  0  0
 21 22  1  0  0  0  0
 42 40  1  0  0  0  0
 40 37  1  0  0  0  0
 20 19  1  0  0  0  0
 37 36  1  0  0  0  0
 19 18  2  0  0  0  0
 36 35  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  2  0  0  0  0
 46 20  2  0  0  0  0
 21 20  1  0  0  0  0
 46 15  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  2  0  0  0  0
 12 46  1  0  0  0  0
  5  4  1  0  0  0  0
 16 17  1  0  0  0  0
 38 39  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
  9  8  1  0  0  0  0
 25 26  1  0  0  0  0
  4  3  1  0  0  0  0
 28 29  1  0  0  0  0
 25 27  2  0  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
  7  6  1  0  0  0  0
 10 11  2  0  0  0  0
 37 38  1  0  0  0  0
 35 34  1  0  0  0  0
  9 64  1  0  0  0  0
  9 65  1  0  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  5 56  1  0  0  0  0
  5 57  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 35 74  1  1  0  0  0
 40 79  1  6  0  0  0
 41 80  1  0  0  0  0
 42 81  1  1  0  0  0
 43 82  1  0  0  0  0
 44 83  1  6  0  0  0
 45 84  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 37 75  1  6  0  0  0
 39 78  1  0  0  0  0
 27 72  1  0  0  0  0
 24 70  1  0  0  0  0
 19 69  1  0  0  0  0
 18 68  1  0  0  0  0
 13 66  1  0  0  0  0
 17 67  1  0  0  0  0
 26 71  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])=C(OC2=C1[H])C1=C2C(=C([H])OC2=C(O[H])C([H])=C1[H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O13/c1-2-3-4-5-6-7-8-9-19(36)18-15-43-31-20(37)11-10-17(24(18)31)30-32(27(40)25-21(38)12-16(35)13-22(25)44-30)46-33-29(42)28(41)26(39)23(14-34)45-33/h10-13,15,23,26,28-29,33-35,37-39,41-42H,2-9,14H2,1H3/t23-,26+,28+,29-,33+/m0/s1

> <INCHI_KEY>
FCUIRBQXJWMGLZ-MGODSVETSA-N

> <FORMULA>
C33H38O13

> <MOLECULAR_WEIGHT>
642.654

> <EXACT_MASS>
642.231241284

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.55274648456614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-decanoyl-7-hydroxy-1-benzofuran-4-yl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.688017447000001

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.459446398438893

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8137377123596785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923711816715

> <JCHEM_POLAR_SURFACE_AREA>
216.57999999999998

> <JCHEM_REFRACTIVITY>
163.3724

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-decanoyl-7-hydroxy-1-benzofuran-4-yl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
    5.2081    0.7045    4.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -0.5692    4.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -1.1670    3.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -0.2656    2.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932   -0.9497    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -1.2778    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -1.7951   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -3.2418   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -3.5748   -1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -2.9756   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0591    0.0376    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -1.8571    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -0.2777    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -2.0128    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -0.3653   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -1.7481   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -1.1208   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -3.4448    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -3.9125   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -4.6631   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -3.2153   -2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -4.3248   -4.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451   -3.4673   -5.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8527   -1.4197   -3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182   -0.6641   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -3.5717    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -3.1127    6.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -1.1743    5.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    1.1995    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.2718   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    0.2753   -4.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.3495   -3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.3751   -5.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    3.1103   -3.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    1.9939   -4.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    4.0901   -4.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    1.8423   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    4.0443   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    2.9947   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    2.3762    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 73  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.208   0.705   4.240  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.406  -0.569   4.459  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.846  -1.167   3.166  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.813  -0.266   2.484  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.093  -0.950   1.318  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.018  -1.278   0.140  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.247  -1.795  -1.078  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.763  -3.242  -0.917  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.624  -3.575  -1.885  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.713  -2.976  -1.446  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.820  -2.462  -0.334  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.845  -3.050  -2.370  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.822  -3.735  -3.573  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.998  -3.626  -4.232  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.811  -2.862  -3.459  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.119  -2.510  -3.799  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.709  -2.920  -4.966  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.835  -1.714  -2.916  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.244  -1.292  -1.726  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.922  -1.657  -1.396  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.336  -1.204  -0.135  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.608  -2.051   0.924  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.033  -1.780   2.139  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.267  -2.692   3.167  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.704  -2.472   4.421  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.957  -3.389   5.399  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.912  -1.354   4.665  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.684  -0.445   3.634  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.900   0.636   3.936  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.243  -0.656   2.368  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.022   0.281   1.259  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.370   1.311   1.429  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.602  -0.079  -0.061  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.398   0.757  -1.143  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.028   0.824  -1.555  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.836   0.154  -2.813  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.109   0.939  -3.987  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.614   1.206  -4.191  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.074   2.353  -3.483  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.189   2.177  -4.056  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.879   3.344  -4.533  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.454   2.487  -2.700  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.935   3.844  -2.712  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.547   2.294  -1.565  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.125   2.657  -0.342  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.167  -2.471  -2.285  0.00  0.00           C+0
HETATM   47  H   UNK     0       6.014   0.543   3.517  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.659   1.031   5.183  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.575   1.520   3.877  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.590  -0.370   5.163  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.057  -1.314   4.933  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.674  -1.378   2.480  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.379  -2.130   3.408  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.291   0.652   2.123  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.059   0.038   3.221  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.600  -1.857   1.683  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.298  -0.278   0.973  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.776  -2.013   0.434  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.552  -0.365  -0.154  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.903  -1.748  -1.957  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.411  -1.121  -1.287  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.446  -3.445   0.111  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.608  -3.913  -1.117  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.498  -4.663  -1.923  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.876  -3.215  -2.889  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.071  -4.325  -4.082  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.045  -3.467  -5.425  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.853  -1.420  -3.156  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.818  -0.664  -1.046  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.881  -3.572   2.993  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.501  -3.113   6.212  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.469  -1.174   5.639  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.833   1.200   3.134  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.394   0.272  -0.852  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.818   0.275  -4.812  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.207   0.350  -3.861  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.825   1.375  -5.253  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.598   3.110  -3.887  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.613   1.994  -4.781  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.291   4.090  -4.275  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.326   1.842  -2.536  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.115   4.044  -1.768  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.383   2.995  -1.655  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.466   2.376   0.394  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1   50   51                                             
CONECT    3    2    4   52   53                                             
CONECT    4    5    3   54   55                                             
CONECT    5    6    4   56   57                                             
CONECT    6    5    7   58   59                                             
CONECT    7    8    6   60   61                                             
CONECT    8    7    9   62   63                                             
CONECT    9    8   10   64   65                                             
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   46   10                                                  
CONECT   13   14   12   66                                                  
CONECT   14   15   13                                                       
CONECT   15   16   46   14                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   67                                                       
CONECT   18   19   16   68                                                  
CONECT   19   20   18   69                                                  
CONECT   20   19   46   21                                                  
CONECT   21   33   22   20                                                  
CONECT   22   23   21                                                       
CONECT   23   24   30   22                                                  
CONECT   24   23   25   70                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   71                                                       
CONECT   27   28   25   72                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28   73                                                       
CONECT   30   28   23   31                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   21   34                                                  
CONECT   34   33   35                                                       
CONECT   35   44   36   34   74                                             
CONECT   36   37   35                                                       
CONECT   37   40   36   38   75                                             
CONECT   38   39   37   76   77                                             
CONECT   39   38   78                                                       
CONECT   40   42   37   41   79                                             
CONECT   41   40   80                                                       
CONECT   42   44   40   43   81                                             
CONECT   43   42   82                                                       
CONECT   44   35   42   45   83                                             
CONECT   45   44   84                                                       
CONECT   46   20   15   12                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   13                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
    5.2081    0.7045    4.2403 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

C₃₃H₃₈O₁₃

Average Mass

642.6540 Da

Monoisotopic Mass

642.23124 Da

IUPAC Name

2-(3-decanoyl-7-hydroxy-1-benzofuran-4-yl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(3-decanoyl-7-hydroxy-1-benzofuran-4-yl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])=C(OC2=C1[H])C1=C2C(=C([H])OC2=C(O[H])C([H])=C1[H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H38O13/c1-2-3-4-5-6-7-8-9-19(36)18-15-43-31-20(37)11-10-17(24(18)31)30-32(27(40)25-21(38)12-16(35)13-22(25)44-30)46-33-29(42)28(41)26(39)23(14-34)45-33/h10-13,15,23,26,28-29,33-35,37-39,41-42H,2-9,14H2,1H3/t23-,26+,28+,29-,33+/m0/s1

InChI Key

FCUIRBQXJWMGLZ-MGODSVETSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Houttuynia cordata	JEOL database	Chen, S.-D., et al, Org. Lett. 14, 1772 (2012)

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	3.76	ALOGPS
logP	3.69	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	216.58 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	163.37 m³·mol⁻¹	ChemAxon
Polarizability	64.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Chen, S.-D., et al. (2012). Chen, S.-D., et al, Org. Lett. 14, 1772 (2012). Org. Lett..

Showing NP-Card for houttuynoid C (NP0041450)

MOL for NP0041450 (houttuynoid C)

3D MOL for NP0041450 (houttuynoid C)

3D SDF for NP0041450 (houttuynoid C)

3D-SDF for NP0041450 (houttuynoid C)

PDB for NP0041450 (houttuynoid C)

3D PDB for NP0041450 (houttuynoid C)

SMILES for NP0041450 (houttuynoid C)

INCHI for NP0041450 (houttuynoid C)

Structure for NP0041450 (houttuynoid C)

3D Structure for NP0041450 (houttuynoid C)