NP-MRD: Showing NP-Card for Chaetoglobosin U (NP0006228)

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Record Information

Version

2.0

Created at

2020-12-09 03:15:23 UTC

Updated at

2021-07-15 16:54:11 UTC

NP-MRD ID

NP0006228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaetoglobosin U

Provided By

NPAtlas

Description

Chaetoglobosin U is found in Chaetomium and Chaetomium globosum IFB-E019. Chaetoglobosin U was first documented in 2006 (PMID: 16499339).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

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M  END

     RDKit          3D

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 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39  2  1  0
 39  7  1  0
 26 11  1  0
 32 29  1  0
 33 11  1  0
 25 17  1  0
 25 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
 14 47  1  0
 15 48  1  6
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  1
 27 58  1  1
 28 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  6
 33 66  1  1
 34 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  1
 38 72  1  0
 38 73  1  0
 38 74  1  0
 39 75  1  6
M  END


  Mrv1652306242118263D          

 75 81  0  0  0  0            999 V2000
   -3.7898    3.2094   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    2.8409   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    3.7707    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    5.1405    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    3.0867    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    3.7335    2.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.6237    1.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0919    1.1836    0.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3006   -0.1794    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.2460    2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -1.3933    0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0405   -1.0470   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.0372   -2.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.5697   -1.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.4348   -0.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308   -0.9049   -0.4682 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7265    0.1826    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    0.0469    1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    1.2644    2.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    2.1833    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    3.5844    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    4.3469    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    3.6718   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    2.2994   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    1.5190    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -2.1442    0.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1711   -3.5752   -0.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123   -4.1999   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -3.7708   -0.8447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2798   -4.2294   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -4.6679   -0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -3.2516   -0.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8114   -2.3165    0.9231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5659   -1.8555    2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.1699    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.8067    0.7095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6744    0.6880    0.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0041    0.8669    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    1.5100    0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4303    4.1296   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8247    3.4036   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.4404   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    5.5817   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    1.0636    2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.8629    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    1.2039   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    0.2438   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.2146   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -1.7526   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -0.6638   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -0.9173    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    1.5152    3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    4.1015    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    5.4257    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    4.2269   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    1.8035   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -2.1031    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -4.2208    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -5.3243   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -4.0746   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -3.9131   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -3.4460   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -5.2330   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -4.2087   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -3.1641   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -3.0370    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.0459    3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -0.8310    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -0.9239   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -1.3529    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    0.9403    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    0.8015   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6463    0.0039    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    1.7724    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    0.9535   -0.6991 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  2  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  2  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39  2  1  0  0  0  0
 39  7  1  0  0  0  0
 26 11  1  0  0  0  0
 32 29  1  0  0  0  0
 33 11  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  4 43  1  0  0  0  0
  7 44  1  1  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  6  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  1  0  0  0
 27 58  1  1  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 32 65  1  6  0  0  0
 33 66  1  1  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 71  1  1  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0006228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])([H])[H])[C@@]2([H])[C@]([H])(C1=O)C([H])([H])C(=O)[C@@]13C(=O)N([H])[C@@]([H])(C([H])([H])C4=C([H])N([H])C5=C([H])C([H])=C([H])C([H])=C45)[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]1(O[C@@]1([H])[C@]3([H])\C([H])=C([H])/C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,33,36H,8,12-13H2,1-4H3,(H,34,38)/b10-7-/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1

> <INCHI_KEY>
MRENMDHAGXAXRK-XLFPMHHQSA-N

> <FORMULA>
C32H36N2O5

> <MOLECULAR_WEIGHT>
528.649

> <EXACT_MASS>
528.262422267

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.8693015714511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,8R,9S,11Z,14S,16R,17S,18R,19S)-6-hydroxy-19-[(1H-indol-3-yl)methyl]-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.0^{1,18}.0^{4,8}.0^{14,16}]henicosa-6,11-diene-2,5,21-trione

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.007700337666665

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.218052361919074

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.92530051919046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3818315181347853

> <JCHEM_POLAR_SURFACE_AREA>
111.78999999999999

> <JCHEM_REFRACTIVITY>
148.49960000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,8R,9S,11Z,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.0^{1,18}.0^{4,8}.0^{14,16}]henicosa-6,11-diene-2,5,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
   -3.7898    3.2094   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    2.8409   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    3.7707    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    5.1405    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    3.0867    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    3.7335    2.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.6237    1.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0919    1.1836    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -0.1794    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.2460    2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -1.3933    0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0405   -1.0470   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.0372   -2.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.5697   -1.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.4348   -0.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308   -0.9049   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    0.1826    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    0.0469    1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    1.2644    2.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    2.1833    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    3.5844    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    4.3469    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    3.6718   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    2.2994   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    1.5190    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -2.1442    0.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1711   -3.5752   -0.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123   -4.1999   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -3.7708   -0.8447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2798   -4.2294   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -4.6679   -0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -3.2516   -0.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8114   -2.3165    0.9231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5659   -1.8555    2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.1699    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.8067    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    0.6880    0.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0041    0.8669    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    1.5100    0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4303    4.1296   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8247    3.4036   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.4404   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    5.5817   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    1.0636    2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.8629    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    1.2039   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    0.2438   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.2146   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -1.7526   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -0.6638   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -0.9173    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    1.5152    3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    4.1015    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    5.4257    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    4.2269   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    1.8035   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -2.1031    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -4.2208    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -5.3243   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -4.0746   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -3.9131   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -3.4460   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -5.2330   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -4.2087   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -3.1641   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -3.0370    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.0459    3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -0.8310    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -0.9239   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -1.3529    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    0.9403    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    0.8015   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6463    0.0039    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    1.7724    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    0.9535   -0.6991 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11  9  1  1
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39  2  1  0
 39  7  1  0
 26 11  1  0
 32 29  1  0
 33 11  1  0
 25 17  1  0
 25 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
 14 47  1  0
 15 48  1  6
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  1
 27 58  1  1
 28 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  6
 33 66  1  1
 34 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  1
 38 72  1  0
 38 73  1  0
 38 74  1  0
 39 75  1  6
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      -3.790   3.209  -1.387  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.866   2.841  -0.291  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.186   3.771   0.397  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.252   5.141   0.189  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.360   3.087   1.405  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.741   3.733   2.300  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.408   1.624   1.168  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.092   1.184   0.600  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.301  -0.179   1.090  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.743  -0.246   2.223  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.167  -1.393   0.264  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.041  -1.047  -1.122  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.818  -1.037  -2.041  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.373  -0.570  -1.484  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.337  -1.435  -0.863  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.631  -0.905  -0.468  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.727   0.183   0.488  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.936   0.047   1.840  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.921   1.264   2.374  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.711   2.183   1.422  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.621   3.584   1.460  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.411   4.347   0.337  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.290   3.672  -0.855  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.376   2.299  -0.905  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.589   1.519   0.238  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.525  -2.144   0.164  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.171  -3.575  -0.191  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.212  -4.200  -1.138  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.143  -3.771  -0.845  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.280  -4.229  -2.267  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.027  -4.668  -0.016  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.347  -3.252  -0.079  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.811  -2.317   0.923  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.566  -1.855   2.055  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.669  -1.170   1.972  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.239  -0.807   0.710  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.674   0.688   0.704  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.004   0.867   0.073  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.553   1.510   0.184  0.00  0.00           C+0
HETATM   40  H   UNK     0      -3.430   4.130  -1.924  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.825   3.404  -1.075  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.819   2.440  -2.205  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.001   5.582  -0.310  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.686   1.064   2.085  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.725   1.863   0.903  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.118   1.204  -0.509  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.608   0.244  -2.092  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.535  -2.215  -1.675  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.270  -1.753  -0.063  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.193  -0.664  -1.432  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.088  -0.917   2.377  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.049   1.515   3.382  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.719   4.101   2.402  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.342   5.426   0.368  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.124   4.227  -1.762  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.291   1.804  -1.861  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.927  -2.103   1.178  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.319  -4.221   0.731  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.212  -5.324  -0.986  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.952  -4.075  -2.191  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.246  -3.913  -0.860  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.157  -3.446  -2.921  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.120  -5.233  -2.465  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.383  -4.209  -2.505  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.257  -3.164  -0.654  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.091  -3.037   1.492  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.262  -2.046   3.132  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.225  -0.831   2.880  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.727  -0.924  -0.204  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.226  -1.353   0.606  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.807   0.940   1.799  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.043   0.802  -1.019  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.646   0.004   0.444  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.476   1.772   0.506  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.111   0.954  -0.699  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   39                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   43                                                       
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   39   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   26   33                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   47                                                  
CONECT   15   14   16   26   48                                             
CONECT   16   15   17   49   50                                             
CONECT   17   16   18   25                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   20   52                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   53                                                  
CONECT   22   21   23   54                                                  
CONECT   23   22   24   55                                                  
CONECT   24   23   25   56                                                  
CONECT   25   24   17   20                                                  
CONECT   26   15   27   11   57                                             
CONECT   27   26   28   29   58                                             
CONECT   28   27   59   60   61                                             
CONECT   29   27   30   31   32                                             
CONECT   30   29   62   63   64                                             
CONECT   31   29   32                                                       
CONECT   32   31   33   29   65                                             
CONECT   33   32   34   11   66                                             
CONECT   34   33   35   67                                                  
CONECT   35   34   36   68                                                  
CONECT   36   35   37   69   70                                             
CONECT   37   36   38   39   71                                             
CONECT   38   37   72   73   74                                             
CONECT   39   37    2    7   75                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END

RDKit          3D

75 81  0  0  0  0  0  0  0  0999 V2000
   -3.7898    3.2094   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    2.8409   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    3.7707    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    5.1405    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    3.0867    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    3.7335    2.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.6237    1.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0919    1.1836    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -0.1794    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.2460    2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -1.3933    0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0405   -1.0470   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.0372   -2.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.5697   -1.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.4348   -0.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308   -0.9049   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    0.1826    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    0.0469    1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    1.2644    2.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    2.1833    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    3.5844    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    4.3469    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    3.6718   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    2.2994   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    1.5190    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -2.1442    0.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1711   -3.5752   -0.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123   -4.1999   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -3.7708   -0.8447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2798   -4.2294   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -4.6679   -0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -3.2516   -0.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8114   -2.3165    0.9231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5659   -1.8555    2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.1699    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.8067    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    0.6880    0.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0041    0.8669    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    1.5100    0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4303    4.1296   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8247    3.4036   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.4404   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    5.5817   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    1.0636    2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.8629    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    1.2039   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    0.2438   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.2146   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -1.7526   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -0.6638   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -0.9173    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    1.5152    3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    4.1015    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    5.4257    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    4.2269   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    1.8035   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -2.1031    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -4.2208    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -5.3243   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -4.0746   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -3.9131   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -3.4460   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -5.2330   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -4.2087   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -3.1641   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -3.0370    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.0459    3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -0.8310    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -0.9239   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -1.3529    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    0.9403    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    0.8015   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6463    0.0039    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    1.7724    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    0.9535   -0.6991 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11  9  1  1
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39  2  1  0
 39  7  1  0
 26 11  1  0
 32 29  1  0
 33 11  1  0
 25 17  1  0
 25 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
 14 47  1  0
 15 48  1  6
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  1
 27 58  1  1
 28 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
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 32 65  1  6
 33 66  1  1
 34 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  1
 38 72  1  0
 38 73  1  0
 38 74  1  0
 39 75  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆N₂O₅

Average Mass

528.6490 Da

Monoisotopic Mass

528.26242 Da

IUPAC Name

(1R,4R,8R,9S,11Z,14S,16R,17S,18R,19S)-6-hydroxy-19-[(1H-indol-3-yl)methyl]-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.0^{1,18}.0^{4,8}.0^{14,16}]henicosa-6,11-diene-2,5,21-trione

Traditional Name

(1R,4R,8R,9S,11Z,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.0^{1,18}.0^{4,8}.0^{14,16}]henicosa-6,11-diene-2,5,21-trione

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@]22[C@@H](\C=C/C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@@H]2O[C@]12C

InChI Identifier

InChI=1S/C32H36N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,33,36H,8,12-13H2,1-4H3,(H,34,38)/b10-7-/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1

InChI Key

MRENMDHAGXAXRK-XLFPMHHQSA-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
Chaetomium	NPAtlas	16499339
Chaetomium globosum IFB-E019	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	3.89	ALOGPS
logP	4.01	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	148.5 m³·mol⁻¹	ChemAxon
Polarizability	55.87 Å³	ChemAxon
Number of Rings	7	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

Ding G, Song YC, Chen JR, Xu C, Ge HM, Wang XT, Tan RX: Chaetoglobosin U, a cytochalasan alkaloid from endophytic Chaetomium globosum IFB-E019. J Nat Prod. 2006 Feb;69(2):302-4. doi: 10.1021/np050515+. [PubMed:16499339 ]

Showing NP-Card for Chaetoglobosin U (NP0006228)

MOL for NP0006228 (Chaetoglobosin U)

3D MOL for NP0006228 (Chaetoglobosin U)

3D SDF for NP0006228 (Chaetoglobosin U)

3D-SDF for NP0006228 (Chaetoglobosin U)

PDB for NP0006228 (Chaetoglobosin U)

3D PDB for NP0006228 (Chaetoglobosin U)

SMILES for NP0006228 (Chaetoglobosin U)

INCHI for NP0006228 (Chaetoglobosin U)

Structure for NP0006228 (Chaetoglobosin U)

3D Structure for NP0006228 (Chaetoglobosin U)