NP-MRD: Showing NP-Card for CJ-21,164 (NP0004143)

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Record Information

Version

2.0

Created at

2020-12-09 01:38:40 UTC

Updated at

2021-07-15 16:48:22 UTC

NP-MRD ID

NP0004143

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CJ-21,164

Provided By

NPAtlas

Description

CJ-21,164 is found in Chloridium. CJ-21,164 was first documented in 2002 (PMID: 12002992). Based on a literature review very few articles have been published on 4-{4-[3-chloro-2-hydroxy-4-(1-hydroxy-2-methoxy-3,6-dimethyl-4-oxocyclohexa-2,5-diene-1-carbonyloxy)-5,6-dimethylbenzoyloxy]-2-hydroxy-3,6-dimethylbenzoyloxy}-6-methoxy-2,3-dimethylbenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

 90 93  0  0  0  0            999 V2000
   -9.6898   -3.1089   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669   -1.9399   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1912   -0.7094   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8215    0.1886   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2718   -0.0784   -2.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0785    1.4978   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6786    2.4061   -1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6316    1.7275    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0011    0.8014    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5524    1.0607    2.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7121   -0.5303    0.8838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2817   -1.5292    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2086   -0.6647    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686   -1.5421    1.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4875    0.2198    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880    0.1648    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203   -0.7568   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725   -1.7208   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.8243   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -1.8372   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    0.0595    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    0.0455    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -0.8047   -0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    0.9288    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.8083    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412    1.2524   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    1.1703   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    1.6689   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    0.6246    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    0.5653    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0280    1.0051   -0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    0.0792    1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.0741    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831   -1.0659    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8364   -1.0730   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4784   -2.2086   -0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368   -3.4053   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633    0.0882    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9807    0.0830   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8907   -0.1824    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3114    0.3943   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619    1.2513    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301    2.5251    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263    1.2170    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615    2.4752    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    0.1916    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -0.3583    2.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.2731    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.2133    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.9971    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436    1.9026    1.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.0378    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    2.2252    1.8442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.7726   -2.9764   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3097   -3.8854   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6010   -3.4223    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7178   -1.0722   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3402   -0.0363   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9006    0.7626   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8182    2.6979    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6426    2.1351    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4813    0.7538    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1225    0.4238    3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5736   -2.1478    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -1.4768   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493   -2.7713   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585   -1.5986   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059   -2.4872   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -2.5293   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -1.3965   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    1.6809   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.8528   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    2.5568   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    2.0461   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -2.0225    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928   -3.2883   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2000   -3.6528    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -4.2577   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6173    0.6308   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4448    3.2516   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937    2.3079    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    3.0295    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912    2.1876    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    2.9530    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963    3.0970    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468   -0.4828    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    0.0870    3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -1.3056    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    0.3067    3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    2.5921    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 11  3  1  0  0  0  0
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M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -9.6898   -3.1089   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669   -1.9399   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1912   -0.7094   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8215    0.1886   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2718   -0.0784   -2.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0785    1.4978   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6786    2.4061   -1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6316    1.7275    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0011    0.8014    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5524    1.0607    2.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7121   -0.5303    0.8838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2817   -1.5292    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2086   -0.6647    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4203   -0.7568   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725   -1.7208   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.8243   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -1.8372   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    0.0595    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    0.0455    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -0.8047   -0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    0.9288    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3209    1.1703   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    1.6689   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    0.6246    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4841    0.1916    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -0.3583    2.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.2731    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.2133    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.9971    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436    1.9026    1.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.0378    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    2.2252    1.8442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.7726   -2.9764   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3097   -3.8854   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6010   -3.4223    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7178   -1.0722   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3402   -0.0363   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9006    0.7626   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4813    0.7538    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1225    0.4238    3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5736   -2.1478    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -1.4768   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493   -2.7713   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585   -1.5986   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9928   -3.2883   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4182   -4.2577   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6173    0.6308   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49 89  1  0
 51 90  1  0
M  END


  Mrv1652307012117503D          

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 51 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(OC([H])([H])[H])C([H])=C(OC(=O)C2=C(C([H])=C(OC(=O)C3=C(C(=C(OC(=O)[C@]4(O[H])C(OC([H])([H])[H])=C(C(=O)C([H])=C4C([H])([H])[H])C([H])([H])[H])C(Cl)=C3O[H])C([H])([H])[H])C([H])([H])[H])C(=C2O[H])C([H])([H])[H])C([H])([H])[H])C(=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H37ClO14/c1-14-11-23(21(8)30(41)26(14)35(45)52-24-13-25(49-9)27(34(43)44)17(4)16(24)3)51-36(46)28-18(5)19(6)32(29(39)31(28)42)53-37(47)38(48)15(2)12-22(40)20(7)33(38)50-10/h11-13,41-42,48H,1-10H3,(H,43,44)/t38-/m1/s1

> <INCHI_KEY>
AFEAZMLLVJMACB-UHFFFAOYSA-N

> <FORMULA>
C38H37ClO14

> <MOLECULAR_WEIGHT>
753.15

> <EXACT_MASS>
752.1871836

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
74.75854710626062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[3-chloro-2-hydroxy-4-(1-hydroxy-2-methoxy-3,6-dimethyl-4-oxocyclohexa-2,5-diene-1-carbonyloxy)-5,6-dimethylbenzoyloxy]-2-hydroxy-3,6-dimethylbenzoyloxy}-6-methoxy-2,3-dimethylbenzoic acid

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
9.200037687000002

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.338123998554064

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7794533114053754

> <JCHEM_PKA_STRONGEST_BASIC>
-4.340902689867257

> <JCHEM_POLAR_SURFACE_AREA>
212.41999999999996

> <JCHEM_REFRACTIVITY>
194.08820000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[3-chloro-2-hydroxy-4-(1-hydroxy-2-methoxy-3,6-dimethyl-4-oxocyclohexa-2,5-diene-1-carbonyloxy)-5,6-dimethylbenzoyloxy]-2-hydroxy-3,6-dimethylbenzoyloxy}-6-methoxy-2,3-dimethylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -9.6898   -3.1089   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669   -1.9399   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1912   -0.7094   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8215    0.1886   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2718   -0.0784   -2.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0785    1.4978   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6786    2.4061   -1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6316    1.7275    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0011    0.8014    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5524    1.0607    2.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7121   -0.5303    0.8838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2817   -1.5292    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2086   -0.6647    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686   -1.5421    1.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4875    0.2198    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880    0.1648    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203   -0.7568   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725   -1.7208   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.8243   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -1.8372   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    0.0595    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    0.0455    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -0.8047   -0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    0.9288    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.8083    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412    1.2524   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    1.1703   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    1.6689   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    0.6246    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    0.5653    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0280    1.0051   -0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    0.0792    1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.0741    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831   -1.0659    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8364   -1.0730   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4784   -2.2086   -0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368   -3.4053   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633    0.0882    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9807    0.0830   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8907   -0.1824    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3114    0.3943   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619    1.2513    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301    2.5251    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263    1.2170    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615    2.4752    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    0.1916    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -0.3583    2.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.2731    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.2133    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.9971    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436    1.9026    1.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.0378    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    2.2252    1.8442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.7726   -2.9764   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3097   -3.8854   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6010   -3.4223    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7178   -1.0722   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3402   -0.0363   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9006    0.7626   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8182    2.6979    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6426    2.1351    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4813    0.7538    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1225    0.4238    3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5736   -2.1478    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -1.4768   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493   -2.7713   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585   -1.5986   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059   -2.4872   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -2.5293   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -1.3965   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    1.6809   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.8528   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    2.5568   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    2.0461   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -2.0225    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928   -3.2883   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2000   -3.6528    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -4.2577   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6173    0.6308   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4448    3.2516   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937    2.3079    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    3.0295    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912    2.1876    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    2.9530    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963    3.0970    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468   -0.4828    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    0.0870    3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -1.3056    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    0.3067    3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    2.5921    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 38 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 29 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 21 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 11  3  1  0
 52 16  1  0
 48 25  1  0
 44 33  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  5 57  1  0
  5 58  1  0
  5 59  1  0
  8 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 12 64  1  0
 18 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 34 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 41 79  1  0
 43 80  1  0
 43 81  1  0
 43 82  1  0
 45 83  1  0
 45 84  1  0
 45 85  1  0
 47 86  1  0
 49 87  1  0
 49 88  1  0
 49 89  1  0
 51 90  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.690  -3.109  -0.843  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.967  -1.940  -1.117  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.191  -0.709  -0.496  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.822   0.189  -1.222  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.272  -0.078  -2.616  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.079   1.498  -0.600  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.679   2.406  -1.235  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.632   1.728   0.756  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.001   0.801   1.452  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.552   1.061   2.841  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.712  -0.530   0.884  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.282  -1.529   1.690  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.209  -0.665   0.914  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.669  -1.542   1.628  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.487   0.220   0.124  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.088   0.165   0.100  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.420  -0.757  -0.673  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.173  -1.721  -1.508  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.028  -0.824  -0.710  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.356  -1.837  -1.563  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.289   0.060   0.052  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.841   0.046   0.049  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.254  -0.805  -0.662  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.074   0.929   0.795  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.328   0.808   0.707  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.941   1.252  -0.437  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.321   1.170  -0.608  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.923   1.669  -1.877  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.117   0.625   0.404  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.537   0.565   0.189  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.028   1.005  -0.919  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.506   0.079   1.043  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.865   0.074   0.710  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.483  -1.066   0.251  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.836  -1.073  -0.084  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.478  -2.209  -0.545  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.737  -3.405  -0.685  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.563   0.088   0.050  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.981   0.083  -0.302  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.891  -0.182   0.513  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.311   0.394  -1.619  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.962   1.251   0.511  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.730   2.525   0.660  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.626   1.217   0.830  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.962   2.475   1.329  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.484   0.192   1.528  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.181  -0.358   2.568  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.102   0.273   1.699  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.465  -0.213   2.946  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.944   0.997   0.838  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.244   1.903   1.619  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.321   1.038   0.853  0.00  0.00           C+0
HETATM   53 Cl   UNK     0      -5.145   2.225   1.844  0.00  0.00          Cl+0
HETATM   54  H   UNK     0     -10.773  -2.976  -1.053  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.310  -3.885  -1.541  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.601  -3.422   0.225  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.718  -1.072  -2.734  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.340  -0.036  -3.250  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.901   0.763  -2.941  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.818   2.698   1.223  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.643   2.135   3.079  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.481   0.754   2.971  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.123   0.424   3.565  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.574  -2.148   1.965  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.035  -1.477  -2.579  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.949  -2.771  -1.267  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.258  -1.599  -1.312  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.106  -2.487  -2.065  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.805  -2.529  -0.880  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.727  -1.397  -2.360  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.350   1.681  -1.235  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.371   0.853  -2.471  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.569   2.557  -1.740  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.084   2.046  -2.527  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.950  -2.022   0.130  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.993  -3.288  -1.489  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.200  -3.653   0.266  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.418  -4.258  -0.910  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.617   0.631  -2.320  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.445   3.252  -0.144  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.794   2.308   0.508  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.543   3.030   1.630  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.991   2.188   1.832  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.563   2.953   2.113  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.796   3.097   0.432  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.147  -0.483   2.591  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.154   0.087   3.787  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.384  -1.306   3.003  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.510   0.307   3.170  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.661   2.592   2.198  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   57   58   59                                             
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   60                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   61   62   63                                             
CONECT   11    9   12   13    3                                             
CONECT   12   11   64                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   52                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   65   66   67                                             
CONECT   19   17   20   21                                                  
CONECT   20   19   68   69   70                                             
CONECT   21   19   22   50                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   48                                                  
CONECT   26   25   27   71                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   72   73   74                                             
CONECT   29   27   30   46                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35   75                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   76   77   78                                             
CONECT   38   35   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   79                                                       
CONECT   42   38   43   44                                                  
CONECT   43   42   80   81   82                                             
CONECT   44   42   45   33                                                  
CONECT   45   44   83   84   85                                             
CONECT   46   29   47   48                                                  
CONECT   47   46   86                                                       
CONECT   48   46   49   25                                                  
CONECT   49   48   87   88   89                                             
CONECT   50   21   51   52                                                  
CONECT   51   50   90                                                       
CONECT   52   50   53   16                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   12                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   34                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   41                                                            
CONECT   80   43                                                            
CONECT   81   43                                                            
CONECT   82   43                                                            
CONECT   83   45                                                            
CONECT   84   45                                                            
CONECT   85   45                                                            
CONECT   86   47                                                            
CONECT   87   49                                                            
CONECT   88   49                                                            
CONECT   89   49                                                            
CONECT   90   51                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  186    0
END

RDKit          3D

90 93  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-{4-[3-chloro-2-hydroxy-4-(1-hydroxy-2-methoxy-3,6-dimethyl-4-oxocyclohexa-2,5-diene-1-carbonyloxy)-5,6-dimethylbenzoyloxy]-2-hydroxy-3,6-dimethylbenzoyloxy}-6-methoxy-2,3-dimethylbenzoate	Generator

Chemical Formula

C₃₈H₃₇ClO₁₄

Average Mass

753.1500 Da

Monoisotopic Mass

752.18718 Da

IUPAC Name

4-{4-[3-chloro-2-hydroxy-4-(1-hydroxy-2-methoxy-3,6-dimethyl-4-oxocyclohexa-2,5-diene-1-carbonyloxy)-5,6-dimethylbenzoyloxy]-2-hydroxy-3,6-dimethylbenzoyloxy}-6-methoxy-2,3-dimethylbenzoic acid

Traditional Name

4-{4-[3-chloro-2-hydroxy-4-(1-hydroxy-2-methoxy-3,6-dimethyl-4-oxocyclohexa-2,5-diene-1-carbonyloxy)-5,6-dimethylbenzoyloxy]-2-hydroxy-3,6-dimethylbenzoyloxy}-6-methoxy-2,3-dimethylbenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(OC(=O)C2=C(O)C(C)=C(OC(=O)C3=C(C)C(C)=C(OC(=O)C4(O)C(C)=CC(=O)C(C)=C4OC)C(Cl)=C3O)C=C2C)=C(C)C(C)=C1C(O)=O

InChI Identifier

InChI=1S/C38H37ClO14/c1-14-11-23(21(8)30(41)26(14)35(45)52-24-13-25(49-9)27(34(43)44)17(4)16(24)3)51-36(46)28-18(5)19(6)32(29(39)31(28)42)53-37(47)38(48)15(2)12-22(40)20(7)33(38)50-10/h11-13,41-42,48H,1-10H3,(H,43,44)

InChI Key

AFEAZMLLVJMACB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chloridium	NPAtlas	12002992

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	4.85	ALOGPS
logP	9.2	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	194.09 m³·mol⁻¹	ChemAxon
Polarizability	74.76 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

NPAtlas ID

NPA017527

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7986480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9810725

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim YJ, Nishida H, Pang CH, Saito T, Sakemi S, Tonai-Kachi H, Yoshikawa N, Vanvolkenburg MA, Parker JC, Kojima Y: CJ-21,164, a new D-glucose-6-phosphate phosphohydrolase inhibitor produced by a fungus Chloridium sp. J Antibiot (Tokyo). 2002 Feb;55(2):121-7. doi: 10.7164/antibiotics.55.121. [PubMed:12002992 ]

Showing NP-Card for CJ-21,164 (NP0004143)

MOL for NP0004143 (CJ-21,164)

3D MOL for NP0004143 (CJ-21,164)

3D SDF for NP0004143 (CJ-21,164)

3D-SDF for NP0004143 (CJ-21,164)

PDB for NP0004143 (CJ-21,164)

3D PDB for NP0004143 (CJ-21,164)

SMILES for NP0004143 (CJ-21,164)

INCHI for NP0004143 (CJ-21,164)

Structure for NP0004143 (CJ-21,164)

3D Structure for NP0004143 (CJ-21,164)