NP-MRD: Showing NP-Card for Cytochalasin Z28 (NP0013428)

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Record Information

Version

2.0

Created at

2021-01-05 22:47:44 UTC

Updated at

2021-07-15 17:14:27 UTC

NP-MRD ID

NP0013428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytochalasin Z28

Provided By

NPAtlas

Description

Cytochalasin Z28 is found in Xylaria. Cytochalasin Z28 was first documented in 2014 (PMID: 25350301).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119363D          

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M  END

     RDKit          3D

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  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  1
  8 49  1  6
  9 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 30 64  1  1
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  1
 36 73  1  1
 37 74  1  0
M  END


  Mrv1652306242119363D          

 74 77  0  0  0  0            999 V2000
    0.1367    4.9713    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    4.2394    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    5.0150   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    2.9202    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    2.1135   -0.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7208    2.4318   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    0.6509   -0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5214   -0.0652   -1.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7911   -0.6792   -0.6669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7510   -1.7163    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -3.0656    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -4.0647    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -3.7652    2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -4.7987    3.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -2.4527    2.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -1.4514    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -0.9334   -1.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.4038   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -0.3439   -2.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    0.0374   -0.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4131   -1.0905    0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -2.2655    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -3.3558    0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -2.4451    0.8062 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2089   -3.0635   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -2.4980   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -3.3812   -2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -1.2072   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.4776   -2.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -0.5573    0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7744   -0.2296   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    0.7785    0.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8932    1.3545   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.4558   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.9829    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2520    2.2022    1.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2389    1.7862    2.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    5.0749    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    5.9513    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    4.3658    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    4.4252   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7850    2.4662   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8054    0.6736   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4436   -3.2803   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -5.1051    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -5.2775    3.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -2.1690    3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -0.4041    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -1.7646   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -3.2215    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -1.5941    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -4.0726   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -3.9487   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -2.7750   -3.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -4.0796   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -1.1790    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849    0.6139    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    0.0691   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -1.1040   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.7319    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    1.4829    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    1.7492   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    1.9131   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    0.4381    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    2.8362    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.7575    3.0273 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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36  4  1  0  0  0  0
 20  7  1  0  0  0  0
 16 10  1  0  0  0  0
 35 20  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  5 44  1  1  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  1  0  0  0
  8 49  1  6  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 30 64  1  1  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  1  0  0  0
 36 73  1  1  0  0  0
 37 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]23OC(=O)C([H])([H])\C([H])=C(/C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])/[C@@]2([H])[C@]([H])(O[H])C(=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]13[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO6/c1-16(2)25-19(5)26-23(15-20-10-12-21(32)13-11-20)31-29(36)30(26)22(28(25)35)8-6-7-17(3)27(34)18(4)9-14-24(33)37-30/h6,8-13,17,19,22-23,26,28,32,35H,7,14-15H2,1-5H3,(H,31,36)/b8-6-,18-9-/t17-,19+,22-,23-,26-,28-,30+/m0/s1

> <INCHI_KEY>
WNLXIJVAWRHENW-ZSGPKKDMSA-N

> <FORMULA>
C30H37NO6

> <MOLECULAR_WEIGHT>
507.627

> <EXACT_MASS>
507.262087915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.41338015442836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,11S,13S,13aS,14S,16aS,16bS)-11-hydroxy-14-[(4-hydroxyphenyl)methyl]-5,7,13-trimethyl-12-(propan-2-ylidene)-2H,3H,6H,7H,8H,11H,12H,13H,13aH,14H,15H,16H,16bH-oxacyclododeca[3,2-e]isoindole-2,6,16-trione

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.989428137666666

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.123525547006853

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.504189219103798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.16100637680438

> <JCHEM_POLAR_SURFACE_AREA>
112.92999999999999

> <JCHEM_REFRACTIVITY>
142.66029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,11S,13S,13aS,14S,16aS,16bS)-11-hydroxy-14-[(4-hydroxyphenyl)methyl]-5,7,13-trimethyl-12-(propan-2-ylidene)-3H,7H,8H,11H,13H,13aH,14H,15H,16bH-oxacyclododeca[3,2-e]isoindole-2,6,16-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    0.1367    4.9713    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    4.2394    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    5.0150   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    2.9202    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    2.1135   -0.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7208    2.4318   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    0.6509   -0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5214   -0.0652   -1.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7911   -0.6792   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -1.7163    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -3.0656    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -4.0647    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -3.7652    2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -4.7987    3.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -2.4527    2.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -1.4514    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -0.9334   -1.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.4038   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -0.3439   -2.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4260   -3.3558    0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -2.4451    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -3.0635   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -2.4980   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -3.3812   -2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3380   -0.5573    0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7744   -0.2296   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    0.7785    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.3545   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.4558   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.9829    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2520    2.2022    1.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2389    1.7862    2.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    5.0749    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    5.9513    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    4.3658    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0652   -0.4041    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -1.7646   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -3.2215    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -1.5941    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -4.0726   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -3.9487   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -2.7750   -3.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -4.0796   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -1.1790    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849    0.6139    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    0.0691   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -1.1040   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5358    1.4829    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    1.7492   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    1.9131   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    0.4381    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    2.8362    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.7575    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
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  7  8  1  0
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  8 17  1  0
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 20 21  1  1
 21 22  1  0
 22 23  2  0
 22 24  1  0
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 36 37  1  0
 36  4  1  0
 20  7  1  0
 16 10  1  0
 35 20  1  0
  1 38  1  0
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  7 48  1  1
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 35 72  1  1
 36 73  1  1
 37 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.137   4.971   1.308  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.870   4.239   0.504  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.929   5.015  -0.189  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.797   2.920   0.429  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.767   2.114  -0.355  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.721   2.432  -1.823  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.735   0.651  -0.026  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.521  -0.065  -1.091  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.791  -0.679  -0.667  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.751  -1.716   0.374  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.569  -3.066   0.040  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.551  -4.065   0.986  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.714  -3.765   2.317  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.693  -4.799   3.266  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.894  -2.453   2.676  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.911  -1.451   1.716  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.566  -0.933  -1.746  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.286  -0.404  -1.449  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.657  -0.344  -2.232  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.352   0.037  -0.041  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.413  -1.091   0.838  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.210  -2.265   0.811  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.426  -3.356   0.788  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.684  -2.445   0.806  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.209  -3.063  -0.423  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.090  -2.498  -1.224  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.446  -3.381  -2.423  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.697  -1.207  -1.084  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.690  -0.478  -2.149  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.338  -0.557   0.065  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.774  -0.230  -0.442  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.655   0.779   0.425  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.893   1.355  -0.656  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.606   1.456  -0.700  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.743   0.983   0.377  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.252   2.202   1.135  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.239   1.786   2.373  0.00  0.00           O+0
HETATM   38  H   UNK     0       1.105   5.075   0.796  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.298   5.951   1.599  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.276   4.366   2.251  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.776   4.425  -0.545  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.496   5.576  -1.045  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.257   5.802   0.555  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.785   2.466  -0.003  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.712   2.685  -2.251  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.119   3.386  -1.917  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.149   1.705  -2.434  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.168   0.498   0.971  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.805   0.674  -1.923  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.398  -1.027  -1.565  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.441   0.174  -0.285  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.444  -3.280  -1.006  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.411  -5.105   0.721  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.543  -5.277   3.535  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.026  -2.169   3.709  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.065  -0.404   2.006  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.839  -1.765  -2.311  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.916  -3.221   1.632  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.271  -1.594   1.085  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.797  -4.073  -0.633  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.580  -3.949  -2.754  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.843  -2.775  -3.234  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.239  -4.080  -2.082  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.528  -1.179   0.939  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.185   0.614   0.129  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.731   0.069  -1.508  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.414  -1.104  -0.313  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.221   0.732   1.425  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.536   1.483   0.589  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.448   1.749  -1.527  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.098   1.913  -1.572  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.286   0.438   1.185  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.178   2.836   1.270  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.495   1.758   3.027  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   41   42   43                                             
CONECT    4    2    5   36                                                  
CONECT    5    4    6    7   44                                             
CONECT    6    5   45   46   47                                             
CONECT    7    5    8   20   48                                             
CONECT    8    7    9   17   49                                             
CONECT    9    8   10   50   51                                             
CONECT   10    9   11   16                                                  
CONECT   11   10   12   52                                                  
CONECT   12   11   13   53                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   54                                                       
CONECT   15   13   16   55                                                  
CONECT   16   15   10   56                                                  
CONECT   17    8   18   57                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21    7   35                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   58   59                                             
CONECT   25   24   26   60                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   61   62   63                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   64                                             
CONECT   31   30   65   66   67                                             
CONECT   32   30   33   68   69                                             
CONECT   33   32   34   70                                                  
CONECT   34   33   35   71                                                  
CONECT   35   34   36   20   72                                             
CONECT   36   35   37    4   73                                             
CONECT   37   36   74                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
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    4.3380   -0.5573    0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8932    1.3545   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.4558   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4436   -3.2803   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -5.1051    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -5.2775    3.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -2.1690    3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -0.4041    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -1.7646   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -3.2215    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -1.5941    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -4.0726   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -3.9487   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -2.7750   -3.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -4.0796   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -1.1790    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849    0.6139    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    0.0691   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -1.1040   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.7319    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    1.4829    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    1.7492   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    1.9131   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    0.4381    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    2.8362    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.7575    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  2  0
  8 17  1  0
 17 18  1  0
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 20 21  1  1
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
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 28 29  2  0
 28 30  1  0
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 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36  4  1  0
 20  7  1  0
 16 10  1  0
 35 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  1
  8 49  1  6
  9 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
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 35 72  1  1
 36 73  1  1
 37 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₃₇NO₆

Average Mass

507.6270 Da

Monoisotopic Mass

507.26209 Da

IUPAC Name

(7S,11S,13S,13aS,14S,16aS,16bS)-11-hydroxy-14-[(4-hydroxyphenyl)methyl]-5,7,13-trimethyl-12-(propan-2-ylidene)-2H,3H,6H,7H,8H,11H,12H,13H,13aH,14H,15H,16H,16bH-oxacyclododeca[3,2-e]isoindole-2,6,16-trione

Traditional Name

(7S,11S,13S,13aS,14S,16aS,16bS)-11-hydroxy-14-[(4-hydroxyphenyl)methyl]-5,7,13-trimethyl-12-(propan-2-ylidene)-3H,7H,8H,11H,13H,13aH,14H,15H,16bH-oxacyclododeca[3,2-e]isoindole-2,6,16-trione

CAS Registry Number

Not Available

SMILES

C[C@H]1C2[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@]22OC(=O)C\C=C(C)/C(=O)[C@@H](C)C\C=C/[C@H]2[C@H](O)C1=C(C)C

InChI Identifier

InChI=1S/C30H37NO6/c1-16(2)25-19(5)26-23(15-20-10-12-21(32)13-11-20)31-29(36)30(26)22(28(25)35)8-6-7-17(3)27(34)18(4)9-14-24(33)37-30/h6,8-13,17,19,22-23,26,28,32,35H,7,14-15H2,1-5H3,(H,31,36)/b8-6-,18-9-/t17-,19+,22-,23-,26?,28-,30+/m0/s1

InChI Key

WNLXIJVAWRHENW-ZSGPKKDMSA-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
Xylaria	NPAtlas	25350301

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	3.43	ALOGPS
logP	3.99	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.93 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.66 m³·mol⁻¹	ChemAxon
Polarizability	54.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhang Q, Xiao J, Sun QQ, Qin JC, Pescitelli G, Gao JM: Characterization of cytochalasins from the endophytic Xylaria sp. and their biological functions. J Agric Food Chem. 2014 Nov 12;62(45):10962-9. doi: 10.1021/jf503846z. Epub 2014 Nov 3. [PubMed:25350301 ]

Showing NP-Card for Cytochalasin Z28 (NP0013428)

MOL for NP0013428 (Cytochalasin Z28)

3D MOL for NP0013428 (Cytochalasin Z28)

3D SDF for NP0013428 (Cytochalasin Z28)

3D-SDF for NP0013428 (Cytochalasin Z28)

PDB for NP0013428 (Cytochalasin Z28)

3D PDB for NP0013428 (Cytochalasin Z28)

SMILES for NP0013428 (Cytochalasin Z28)

INCHI for NP0013428 (Cytochalasin Z28)

Structure for NP0013428 (Cytochalasin Z28)

3D Structure for NP0013428 (Cytochalasin Z28)