NP-MRD: Showing NP-Card for Cytochalasin U (NP0004822)

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Record Information

Version

2.0

Created at

2020-12-09 02:13:54 UTC

Updated at

2021-07-15 16:50:15 UTC

NP-MRD ID

NP0004822

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytochalasin U

Provided By

NPAtlas

Description

Cytochalasin U is found in Geniculosporium sp. and Pestalotia. Based on a literature review very few articles have been published on Cytochalasin U.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121113D          

 75 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 25 33  1  0
 33 34  1  0
 34 35  2  0
 36 34  1  1
 36  5  1  0
 36 17  1  0
 36 24  1  0
 32 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  1
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  6
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  1
 26 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
M  END


  Mrv1652306242121113D          

 75 78  0  0  0  0            999 V2000
   -2.1430   -4.3483   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -2.8815   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -2.3531   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -2.1780   -0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.7414   -0.6032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6668   -0.2275   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.8348   -2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    1.6802   -1.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7434    2.6594   -2.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.7078   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    1.0889   -1.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0604    1.5120    0.1637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3676    0.7363    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    1.4542    1.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0474    0.1814    2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.4690    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    0.1030    1.5542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1842    0.7629    2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.6979    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.3937    3.6582 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1403    2.2578    2.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -0.0916    1.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7294   -1.2757    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -0.4307    0.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2161   -1.6516   -0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7729   -1.6094   -1.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7385   -0.5000   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    0.7236   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    1.7691   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    1.5717   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    0.3580   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -0.6787   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -2.6839    0.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -2.1821    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -2.8609    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.7782    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3063   -4.6277   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -4.6097   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -4.9204    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -0.2986   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -0.6862   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    1.1028   -3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446    3.3862   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    2.0883   -3.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    3.1446   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    3.3613   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -0.0034   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    1.4667   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    2.5861    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671    0.9388    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650    1.1350   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067   -0.3539    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    2.1567    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    2.0137    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.3352    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -1.4019    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.9977    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    1.3433    3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    0.7075    4.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    2.0668    4.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    2.9296    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.5135    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -1.3150    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.2467    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -1.1269    3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.4606   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -1.8717    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -2.5425   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -1.6734   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.9673   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    2.7421   -2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.3924   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020    0.2039   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -1.6106   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -3.6327   -0.3526 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  1  0  0  0
 36  5  1  0  0  0  0
 36 17  1  0  0  0  0
 36 24  1  0  0  0  0
 32 27  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
  5 40  1  1  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 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  6  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  6  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  6  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]2([H])\C([H])=C([H])/C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@](O[H])(\C([H])=C([H])/[C@@]([H])(OC(=O)C([H])([H])[H])[C@]22C(=O)N([H])[C@@]([H])(C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]2([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H39NO5/c1-19-9-8-12-24-16-23(18-32)20(2)27-25(15-22-10-6-5-7-11-22)31-28(34)30(24,27)26(36-21(3)33)13-14-29(4,35)17-19/h5-8,10-14,16,19-20,24-27,32,35H,9,15,17-18H2,1-4H3,(H,31,34)/b12-8-,14-13-/t19-,20+,24-,25-,26+,27-,29-,30+/m0/s1

> <INCHI_KEY>
OCZJGPJVAQGKFA-SQRNVHKCSA-N

> <FORMULA>
C30H39NO5

> <MOLECULAR_WEIGHT>
493.644

> <EXACT_MASS>
493.28282336

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.12064989183052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6aS,10S,12R,15R,15aS,15bR)-3-benzyl-12-hydroxy-5-(hydroxymethyl)-4,10,12-trimethyl-1-oxo-1H,2H,3H,4H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.1848015189999983

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.847400475429644

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.193058613712136

> <JCHEM_PKA_STRONGEST_BASIC>
-0.391443193387944

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
142.36640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6aS,10S,12R,15R,15aS,15bR)-3-benzyl-12-hydroxy-5-(hydroxymethyl)-4,10,12-trimethyl-1-oxo-2H,3H,4H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -2.1430   -4.3483   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -2.8815   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -2.3531   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -2.1780   -0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.7414   -0.6032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6668   -0.2275   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.8348   -2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    1.6802   -1.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7434    2.6594   -2.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.7078   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    1.0889   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    1.5120    0.1637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3676    0.7363    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    1.4542    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.1814    2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.4690    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    0.1030    1.5542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1842    0.7629    2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.6979    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.3937    3.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    2.2578    2.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -0.0916    1.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7294   -1.2757    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -0.4307    0.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2161   -1.6516   -0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7729   -1.6094   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -0.5000   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    0.7236   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    1.7691   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    1.5717   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    0.3580   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -0.6787   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -2.6839    0.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -2.1821    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -2.8609    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.7782    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3063   -4.6277   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -4.6097   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -4.9204    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -0.2986   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -0.6862   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    1.1028   -3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446    3.3862   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    2.0883   -3.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    3.1446   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    3.3613   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -0.0034   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    1.4667   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    2.5861    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671    0.9388    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650    1.1350   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067   -0.3539    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    2.1567    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    2.0137    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.3352    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -1.4019    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.9977    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    1.3433    3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    0.7075    4.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    2.0668    4.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    2.9296    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.5135    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -1.3150    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.2467    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -1.1269    3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.4606   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -1.8717    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -2.5425   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -1.6734   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.9673   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    2.7421   -2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.3924   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020    0.2039   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -1.6106   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -3.6327   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  1
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 36 34  1  1
 36  5  1  0
 36 17  1  0
 36 24  1  0
 32 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  1
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  6
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  1
 26 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  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      -2.143  -4.348  -0.935  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.140  -2.882  -0.626  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.153  -2.353  -0.175  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.010  -2.178  -0.855  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.865  -0.741  -0.603  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667  -0.228  -1.892  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.316   0.835  -2.345  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.319   1.680  -1.690  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.743   2.659  -2.862  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.785   2.708  -0.873  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.553   1.089  -1.141  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.060   1.512   0.164  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.368   0.736   0.411  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.285   1.454   1.417  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.047   0.181   2.041  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.872  -0.469   2.128  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.645   0.103   1.554  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.184   0.763   2.558  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.456   0.698   2.608  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.300   1.394   3.658  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.140   2.258   2.939  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.200  -0.092   1.630  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.729  -1.276   2.385  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.487  -0.431   0.333  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.216  -1.652  -0.158  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.773  -1.609  -1.538  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.739  -0.500  -1.663  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.357   0.724  -2.146  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.284   1.769  -2.243  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.594   1.572  -1.850  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.979   0.358  -1.370  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.042  -0.679  -1.278  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.238  -2.684   0.080  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.223  -2.182   0.992  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.296  -2.861   1.885  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.055  -0.778   0.538  0.00  0.00           C+0
HETATM   37  H   UNK     0      -1.306  -4.628  -1.593  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.132  -4.610  -1.361  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.027  -4.920   0.016  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.765  -0.299  -0.239  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.038  -0.686  -2.619  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.019   1.103  -3.413  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.445   3.386  -2.412  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.271   2.088  -3.626  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.814   3.145  -3.191  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.493   3.361  -0.751  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.717  -0.003  -1.384  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.409   1.467  -1.828  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.420   2.586   0.072  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.667   0.939   1.446  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.165   1.135  -0.255  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.207  -0.354   0.288  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.462   2.157   1.292  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.947   2.014   2.170  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.903  -0.335   2.499  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.839  -1.402   2.626  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.908   0.998   0.885  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.359   1.343   3.303  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.826   0.708   4.311  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.590   2.067   4.199  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.529   2.930   2.514  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.129   0.514   1.338  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.835  -1.315   2.252  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.329  -2.247   2.193  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.615  -1.127   3.504  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.612   0.461  -0.328  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.166  -1.872   0.441  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.422  -2.543  -1.724  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.067  -1.673  -2.365  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.365   0.967  -2.484  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.006   2.742  -2.620  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.294   2.392  -1.933  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.002   0.204  -1.063  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.432  -1.611  -0.886  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.289  -3.633  -0.353  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36   40                                             
CONECT    6    5    7   41                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8   43   44   45                                             
CONECT   10    8   46                                                       
CONECT   11    8   12   47   48                                             
CONECT   12   11   13   14   49                                             
CONECT   13   12   50   51   52                                             
CONECT   14   12   15   53   54                                             
CONECT   15   14   16   55                                                  
CONECT   16   15   17   56                                                  
CONECT   17   16   18   36   57                                             
CONECT   18   17   19   58                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21   59   60                                             
CONECT   21   20   61                                                       
CONECT   22   19   23   24   62                                             
CONECT   23   22   63   64   65                                             
CONECT   24   22   25   36   66                                             
CONECT   25   24   26   33   67                                             
CONECT   26   25   27   68   69                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   70                                                  
CONECT   29   28   30   71                                                  
CONECT   30   29   31   72                                                  
CONECT   31   30   32   73                                                  
CONECT   32   31   27   74                                                  
CONECT   33   25   34   75                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    5   17   24                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
   -2.1430   -4.3483   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -2.8815   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -2.3531   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -2.1780   -0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.7414   -0.6032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6668   -0.2275   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.8348   -2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    1.6802   -1.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7434    2.6594   -2.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.7078   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    1.0889   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    1.5120    0.1637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3676    0.7363    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    1.4542    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.1814    2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.4690    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    0.1030    1.5542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1842    0.7629    2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.6979    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.3937    3.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    2.2578    2.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -0.0916    1.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7294   -1.2757    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -0.4307    0.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2161   -1.6516   -0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7729   -1.6094   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -0.5000   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    0.7236   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    1.7691   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    1.5717   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    0.3580   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -0.6787   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -2.6839    0.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -2.1821    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -2.8609    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.7782    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3063   -4.6277   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -4.6097   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -4.9204    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -0.2986   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -0.6862   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    1.1028   -3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446    3.3862   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    2.0883   -3.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    3.1446   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    3.3613   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -0.0034   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    1.4667   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    2.5861    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671    0.9388    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650    1.1350   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067   -0.3539    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    2.1567    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    2.0137    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.3352    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -1.4019    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.9977    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    1.3433    3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    0.7075    4.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    2.0668    4.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    2.9296    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.5135    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -1.3150    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.2467    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -1.1269    3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.4606   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -1.8717    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -2.5425   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -1.6734   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.9673   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    2.7421   -2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.3924   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020    0.2039   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -1.6106   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -3.6327   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  1
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 36 34  1  1
 36  5  1  0
 36 17  1  0
 36 24  1  0
 32 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  1
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  6
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  1
 26 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S,4S,6AS,10S,12R,15R,15as,15BR)-3-benzyl-1,12-dihydroxy-5-(hydroxymethyl)-4,10,12-trimethyl-3H,4H,6ah,9H,10H,11H,12H,15H,15BH-cycloundeca[e]isoindol-15-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₉NO₅

Average Mass

493.6440 Da

Monoisotopic Mass

493.28282 Da

IUPAC Name

(3S,4S,6aS,10S,12R,15R,15aS,15bR)-3-benzyl-12-hydroxy-5-(hydroxymethyl)-4,10,12-trimethyl-1-oxo-1H,2H,3H,4H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

Traditional Name

(3S,4S,6aS,10S,12R,15R,15aS,15bR)-3-benzyl-12-hydroxy-5-(hydroxymethyl)-4,10,12-trimethyl-1-oxo-2H,3H,4H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@@]22[C@H](C=C1CO)\C=C/C[C@H](C)C[C@@](C)(O)\C=C/[C@H]2OC(C)=O

InChI Identifier

InChI=1S/C30H39NO5/c1-19-9-8-12-24-16-23(18-32)20(2)27-25(15-22-10-6-5-7-11-22)31-28(34)30(24,27)26(36-21(3)33)13-14-29(4,35)17-19/h5-8,10-14,16,19-20,24-27,32,35H,9,15,17-18H2,1-4H3,(H,31,34)/b12-8-,14-13-/t19-,20+,24-,25-,26+,27-,29-,30+/m0/s1

InChI Key

OCZJGPJVAQGKFA-SQRNVHKCSA-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
Geniculosporium sp.	-	KNApSAcK
Pestalotia	NPAtlas	1399858

Species Where Detected

Species Name	Source	Reference
Pestalotia sp.	KNApSAcK Database	22123792

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	3.66	ALOGPS
logP	3.18	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.37 m³·mol⁻¹	ChemAxon
Polarizability	54.12 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA020623

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00011333

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101632998

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cytochalasin U (NP0004822)

MOL for NP0004822 (Cytochalasin U)

3D MOL for NP0004822 (Cytochalasin U)

3D SDF for NP0004822 (Cytochalasin U)

3D-SDF for NP0004822 (Cytochalasin U)

PDB for NP0004822 (Cytochalasin U)

3D PDB for NP0004822 (Cytochalasin U)

SMILES for NP0004822 (Cytochalasin U)

INCHI for NP0004822 (Cytochalasin U)

Structure for NP0004822 (Cytochalasin U)

3D Structure for NP0004822 (Cytochalasin U)