NP-MRD: Showing NP-Card for Cytochalasin Y (NP0004346)

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Record Information

Version

2.0

Created at

2020-12-09 01:50:09 UTC

Updated at

2021-07-15 16:48:56 UTC

NP-MRD ID

NP0004346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytochalasin Y

Provided By

NPAtlas

Description

Cytochalasin Y is found in Pseuderotium zonatum, Pseudeurotium zonatum and Pseudeurotium zonatum van Beyma.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

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M  END

     RDKit          3D

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 28 61  1  0
 29 62  1  1
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  1
 35 71  1  6
 36 72  1  0
M  END


  Mrv1652306242118053D          

 72 76  0  0  0  0            999 V2000
   -0.1398   -4.3212   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -3.0797   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -2.4923    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -3.2258   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.2397    1.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6468   -0.1440    0.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1085   -0.3185    0.6255 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7776    0.9321    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    2.2040    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.0355   -0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    2.3539   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    2.7360   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886    1.8291   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    0.5214   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    0.1216   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    1.0480   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    0.0978   -0.7368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -0.4881   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.7382   -1.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -0.6137    0.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8374    0.7083    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.6819    2.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    2.0261    0.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9270    2.5700   -0.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8850    2.0802   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    2.5407    0.4954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3589    1.9248    1.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    1.9506   -0.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9370    0.7344    0.0326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2028    0.4128   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -0.4841    0.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8148   -0.8273    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -1.3711    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -1.6693    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7129   -2.5976   -0.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3889   -3.7563    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -4.4568   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -4.1968   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -5.2228   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -4.3448   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -2.9408   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1809    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.4417    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    0.7135    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -0.4018    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -1.1530    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    2.5724    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    4.0723   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460    3.7640   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    2.1038   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.2086   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   -0.8969   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    0.6102   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.1226   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.8073    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    3.6714   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    2.7370   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    3.5869    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    2.5556    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    1.6164   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170    2.6571   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2210    1.0334    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138    1.3311   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1091   -0.4309   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9930    0.1024    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.3314   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156   -0.1705   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -0.6241    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -1.5816    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -2.4065    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.2949   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -3.9145    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35  2  1  0  0  0  0
 20  5  1  0  0  0  0
 16  8  1  0  0  0  0
 34 20  1  0  0  0  0
 16 11  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  1  0  0  0
  6 44  1  1  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 17 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  6  0  0  0
 25 57  1  0  0  0  0
 26 58  1  1  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  1  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 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
 33 69  1  0  0  0  0
 34 70  1  1  0  0  0
 35 71  1  6  0  0  0
 36 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C(C([H])([H])[H])[C@@]2([H])[C@]([H])(N([H])C(=O)[C@]22C(=O)C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])/[C@@]12[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36N2O5/c1-15-7-6-9-20-27(35)17(3)16(2)26-22(12-18-14-30-21-10-5-4-8-19(18)21)31-28(36)29(20,26)25(34)13-24(33)23(32)11-15/h4-6,8-10,14-15,20,22-24,26-27,30,32-33,35H,7,11-13H2,1-3H3,(H,31,36)/b9-6-/t15-,20-,22+,23+,24+,26-,27+,29+/m0/s1

> <INCHI_KEY>
XJDXKIUXELETKN-OMZQDENHSA-N

> <FORMULA>
C29H36N2O5

> <MOLECULAR_WEIGHT>
492.616

> <EXACT_MASS>
492.262422267

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.30721654060151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,6aR,10S,12R,13R,15aR,15bR)-6,12,13-trihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10-trimethyl-1H,2H,3H,6H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.3407557236666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.000706697518464

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.613189872172129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5638627608589633

> <JCHEM_POLAR_SURFACE_AREA>
122.65

> <JCHEM_REFRACTIVITY>
138.63699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,6aR,10S,12R,13R,15aR,15bR)-6,12,13-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10-trimethyl-2H,3H,6H,6aH,9H,10H,11H,12H,13H,14H,15bH-cycloundeca[e]isoindole-1,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.1398   -4.3212   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -3.0797   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -2.4923    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -3.2258   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.2397    1.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6468   -0.1440    0.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1085   -0.3185    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    0.9321    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    2.2040    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.0355   -0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    2.3539   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    2.7360   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886    1.8291   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    0.5214   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    0.1216   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    1.0480   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    0.0978   -0.7368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -0.4881   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.7382   -1.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -0.6137    0.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8374    0.7083    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.6819    2.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    2.0261    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    2.5700   -0.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8850    2.0802   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    2.5407    0.4954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3589    1.9248    1.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    1.9506   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    0.7344    0.0326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2028    0.4128   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -0.4841    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -0.8273    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -1.3711    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -1.6693    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7129   -2.5976   -0.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3889   -3.7563    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -4.4568   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -4.1968   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -5.2228   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -4.3448   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -2.9408   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1809    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.4417    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    0.7135    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -0.4018    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -1.1530    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    2.5724    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    4.0723   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460    3.7640   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    2.1038   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.2086   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   -0.8969   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    0.6102   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.1226   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.8073    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    3.6714   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    2.7370   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    3.5869    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    2.5556    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    1.6164   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170    2.6571   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2210    1.0334    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138    1.3311   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1091   -0.4309   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9930    0.1024    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.3314   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156   -0.1705   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -0.6241    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -1.5816    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -2.4065    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.2949   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -3.9145    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 20 18  1  6
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 20  5  1  0
 16  8  1  0
 34 20  1  0
 16 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  1
  6 44  1  1
  7 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
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 14 51  1  0
 15 52  1  0
 17 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  6
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 26 58  1  1
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  1
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  1
 35 71  1  6
 36 72  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      -0.140  -4.321  -1.133  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.288  -3.080  -0.323  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.778  -2.492   0.222  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.070  -3.226  -0.077  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.771  -1.240   1.033  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.647  -0.144   0.574  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.108  -0.319   0.626  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.778   0.932   0.138  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.268   2.204   0.055  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.202   3.035  -0.438  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.353   2.354  -0.697  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.582   2.736  -1.194  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.589   1.829  -1.351  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.340   0.521  -0.998  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.101   0.122  -0.494  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.078   1.048  -0.336  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.083   0.098  -0.737  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.251  -0.488  -0.776  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.764  -0.738  -1.863  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.610  -0.614   0.654  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.837   0.708   1.237  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.137   0.682   2.448  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.769   2.026   0.632  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.927   2.570  -0.112  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.885   2.080  -1.435  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.264   2.541   0.495  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.359   1.925   1.729  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.245   1.951  -0.528  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.937   0.734   0.033  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.203   0.413  -0.688  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.984  -0.484   0.061  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.815  -0.827   1.456  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.708  -1.371   1.880  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.593  -1.669   1.031  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.713  -2.598  -0.126  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.389  -3.756   0.336  0.00  0.00           O+0
HETATM   37  H   UNK     0      -1.017  -4.457  -1.803  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.724  -4.197  -1.828  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.090  -5.223  -0.509  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.856  -4.345  -0.167  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.443  -2.941  -1.068  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.777  -3.181   0.755  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.789  -1.442   2.119  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.418   0.714   1.276  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.413  -0.402   1.691  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.529  -1.153   0.015  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.291   2.572   0.323  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.113   4.072  -0.619  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.746   3.764  -1.461  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.579   2.104  -1.745  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.128  -0.209  -1.118  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.901  -0.897  -0.214  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.580   0.610  -1.495  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.073   2.123  -0.128  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.473   2.807   1.404  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.666   3.671  -0.286  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.121   2.737  -2.108  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.671   3.587   0.673  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.308   2.556   2.489  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.733   1.616  -1.449  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.017   2.657  -0.846  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.221   1.033   1.086  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.614   1.331  -1.172  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.109  -0.431  -1.372  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.993   0.102   0.062  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.449  -1.331  -0.486  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.116  -0.171  -0.492  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.648  -0.624   2.154  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.712  -1.582   2.994  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.027  -2.406   1.741  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.217  -2.295  -1.010  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.086  -3.914   1.261  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   35                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   40   41   42                                             
CONECT    5    3    6   20   43                                             
CONECT    6    5    7   17   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   16                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   48                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13   15   51                                                  
CONECT   15   14   16   52                                                  
CONECT   16   15    8   11                                                  
CONECT   17    6   18   53                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21    5   34                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   54   55                                             
CONECT   24   23   25   26   56                                             
CONECT   25   24   57                                                       
CONECT   26   24   27   28   58                                             
CONECT   27   26   59                                                       
CONECT   28   26   29   60   61                                             
CONECT   29   28   30   31   62                                             
CONECT   30   29   63   64   65                                             
CONECT   31   29   32   66   67                                             
CONECT   32   31   33   68                                                  
CONECT   33   32   34   69                                                  
CONECT   34   33   35   20   70                                             
CONECT   35   34   36    2   71                                             
CONECT   36   35   72                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   17                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
   -0.1398   -4.3212   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -3.0797   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7706   -1.2397    1.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6468   -0.1440    0.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1085   -0.3185    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    0.9321    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    2.2040    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.0355   -0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    2.3539   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    2.7360   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886    1.8291   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    0.5214   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    0.1216   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    1.0480   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2028    0.4128   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -0.4841    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -0.8273    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -1.3711    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -1.6693    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7129   -2.5976   -0.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3889   -3.7563    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -4.4568   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -4.1968   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -5.2228   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -4.3448   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -2.9408   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1809    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.4417    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    0.7135    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5286   -1.1530    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    2.5724    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    4.0723   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460    3.7640   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    2.1038   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3082    2.5556    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    1.6164   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170    2.6571   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6138    1.3311   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1091   -0.4309   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9930    0.1024    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.3314   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156   -0.1705   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -0.6241    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -1.5816    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -2.4065    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.2949   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -3.9145    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 20 18  1  6
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 20  5  1  0
 16  8  1  0
 34 20  1  0
 16 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  1
  6 44  1  1
  7 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  6
 25 57  1  0
 26 58  1  1
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  1
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  1
 35 71  1  6
 36 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆N₂O₅

Average Mass

492.6160 Da

Monoisotopic Mass

492.26242 Da

IUPAC Name

(3R,6S,6aR,10S,12R,13R,15aR,15bR)-6,12,13-trihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10-trimethyl-1H,2H,3H,6H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione

Traditional Name

(3R,6S,6aR,10S,12R,13R,15aR,15bR)-6,12,13-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10-trimethyl-2H,3H,6H,6aH,9H,10H,11H,12H,13H,14H,15bH-cycloundeca[e]isoindole-1,15-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1C\C=C/[C@H]2[C@H](O)C(C)=C(C)[C@H]3C(CC4=CNC5=CC=CC=C45)NC(=O)[C@]23C(=O)C[C@@H](O)[C@H](O)C1

InChI Identifier

InChI=1S/C29H36N2O5/c1-15-7-6-9-20-27(35)17(3)16(2)26-22(12-18-14-30-21-10-5-4-8-19(18)21)31-28(36)29(20,26)25(34)13-24(33)23(32)11-15/h4-6,8-10,14-15,20,22-24,26-27,30,32-33,35H,7,11-13H2,1-3H3,(H,31,36)/b9-6-/t15-,20-,22?,23+,24+,26-,27+,29+/m0/s1

InChI Key

XJDXKIUXELETKN-OMZQDENHSA-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
Pseuderotium zonatum	-	KNApSAcK
Pseudeurotium zonatum	NPAtlas	12350146
Pseudeurotium zonatum van Beyma	Fungi	KNApSAcK

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	2.51	ALOGPS
logP	2.34	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.65 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.64 m³·mol⁻¹	ChemAxon
Polarizability	54.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Cytochalasin Y (NP0004346)

MOL for NP0004346 (Cytochalasin Y)

3D MOL for NP0004346 (Cytochalasin Y)

3D SDF for NP0004346 (Cytochalasin Y)

3D-SDF for NP0004346 (Cytochalasin Y)

PDB for NP0004346 (Cytochalasin Y)

3D PDB for NP0004346 (Cytochalasin Y)

SMILES for NP0004346 (Cytochalasin Y)

INCHI for NP0004346 (Cytochalasin Y)

Structure for NP0004346 (Cytochalasin Y)

3D Structure for NP0004346 (Cytochalasin Y)