NP-MRD: Showing NP-Card for Cryptophycin-327 (NP0005483)

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Record Information

Version

2.0

Created at

2020-12-09 02:42:37 UTC

Updated at

2021-07-15 16:52:08 UTC

NP-MRD ID

NP0005483

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptophycin-327

Provided By

NPAtlas

Description

Cryptophycin-327 is found in Nostoc. Cryptophycin-327 was first documented in 2004 (PMID: 15332864). Based on a literature review very few articles have been published on (3S,6R,10R,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

 89 92  0  0  0  0            999 V2000
    8.3276    4.8287   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    4.0981   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4667    2.7311   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    1.6922   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    0.9961    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -0.0988    0.6048 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2308    0.3889    1.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5881    1.3758    0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.3516    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    3.6066    0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
    8.3276    4.8287   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    4.0981   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3568   -0.0049   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    2.3373   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031    0.7514   -3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    1.5355   -3.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    2.4839   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944    0.9635   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128    4.1729    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    5.8228    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4726    5.3024    3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5600    3.1878    2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620    1.5399    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -4.3067   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -3.8894   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -2.5247   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -5.4534   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061   -3.0865    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -4.5395    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -4.6533    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481   -5.5883    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005   -5.2966   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7384   -3.9254    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -3.1940   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -4.9884   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -5.2167    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -5.4451   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -1.6110   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -3.0546   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -2.8782    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318    0.7956    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 30 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
  6 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 42  8  1  0
 20 18  1  0
 26 21  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  1
  9 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  1
 16 61  1  6
 17 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  1
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 22 67  1  0
 23 68  1  0
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 33 76  1  0
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 33 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 38 82  1  6
 39 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 41 88  1  0
 44 89  1  0
M  END


  Mrv1652307012118023D          

 89 92  0  0  0  0            999 V2000
    8.3276    4.8287   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    4.0981   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305    3.0722    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    2.7311   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    1.6922   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    0.9961    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -0.0988    0.6048 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2308    0.3889    1.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5881    1.3758    0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.3516    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    3.6066    0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    2.0475    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    1.2573    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    0.5809   -0.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5404   -0.2110   -0.8054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5488    0.6552   -1.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9322    1.3446   -2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    1.7187   -0.6551 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4156    3.9593    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    4.8848    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6567    3.3863    2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490    2.4693    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -1.0919   -1.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -2.3051   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -2.6333   -3.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -3.3111   -1.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3264   -3.4936   -0.9815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6884   -4.5077    0.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2233   -4.1725    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -4.8480    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -2.9328    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -3.1383    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -3.1503    1.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -3.3543   -0.3645 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4339   -4.8160   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -2.4465   -0.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3919   -2.0535    1.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.7327    1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -0.4840    2.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    1.3379    1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514    2.3646    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    2.7911    2.5280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    4.1769   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9858    5.7081   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    5.1511   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    3.2810   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6468    0.8178    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    1.4171   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4005   -5.2966   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7384   -3.9254    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4874   -4.9884   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 24 25  1  0  0  0  0
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 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  6 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45  3  1  0  0  0  0
 42  8  1  0  0  0  0
 20 18  1  0  0  0  0
 26 21  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  1  0  0  0
  9 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
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 15 60  1  1  0  0  0
 16 61  1  6  0  0  0
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 32 75  1  6  0  0  0
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 38 82  1  6  0  0  0
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 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 41 88  1  0  0  0  0
 44 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005483

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@]([H])(N([H])C(=O)\C([H])=C([H])/C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]1([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9-/t21-,22+,26-,27+,29+,31-,32-/m1/s1

> <INCHI_KEY>
PSNOPSMXOBPNNV-GKPRUIBSSA-N

> <FORMULA>
C35H43ClN2O8

> <MOLECULAR_WEIGHT>
655.19

> <EXACT_MASS>
654.2707941

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.58041079739654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,10R,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.504148953333333

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.762165513567222

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613591678525284

> <JCHEM_PKA_STRONGEST_BASIC>
-0.468914687885006

> <JCHEM_POLAR_SURFACE_AREA>
132.56

> <JCHEM_REFRACTIVITY>
172.26490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,10R,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
    8.3276    4.8287   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    4.0981   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4667    2.7311   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    1.6922   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    0.9961    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -0.0988    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    0.3889    1.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6222    2.3516    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    3.6066    0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    2.0475    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    1.2573    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5488    0.6552   -1.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8351   -3.3111   -1.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3264   -3.4936   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -4.5077    0.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2349   -3.1503    1.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -3.3543   -0.3645 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4339   -4.8160   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -2.4465   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -2.0535    1.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.7327    1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0566   -0.7208    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -0.0049   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    2.3373   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031    0.7514   -3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    1.5355   -3.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    2.4839   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944    0.9635   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128    4.1729    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.328   4.829  -1.298  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.259   4.098  -0.069  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.330   3.072   0.063  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.467   2.731  -0.957  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.552   1.692  -0.774  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.490   0.996   0.405  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.510  -0.099   0.605  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231   0.389   1.268  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.588   1.376   0.478  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.622   2.352   0.860  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.900   3.607   0.654  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.328   2.047   1.474  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.591   1.257   0.981  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.365   0.581  -0.309  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.540  -0.211  -0.805  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.549   0.655  -1.517  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.932   1.345  -2.727  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.139   1.719  -0.655  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.104   2.478  -1.496  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.463   1.739  -0.250  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.005   2.730   0.716  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.416   3.959   0.950  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.905   4.885   1.840  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.043   4.607   2.558  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.657   3.386   2.347  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.149   2.469   1.447  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.017  -1.092  -1.800  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.501  -2.305  -2.154  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.688  -2.633  -3.349  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.835  -3.311  -1.110  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.326  -3.494  -0.982  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.688  -4.508   0.062  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.223  -4.173   1.438  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.162  -4.848   0.007  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.331  -2.933   0.154  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.052  -3.138   0.606  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.235  -3.150   1.849  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.039  -3.354  -0.365  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.434  -4.816  -0.276  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.232  -2.446  -0.155  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.392  -2.054   1.230  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.384  -0.733   1.730  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.574  -0.484   2.666  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.359   1.338   1.434  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.251   2.365   1.229  0.00  0.00           C+0
HETATM   46 Cl   UNK     0       8.345   2.791   2.528  0.00  0.00          Cl+0
HETATM   47  H   UNK     0       8.782   4.177  -2.067  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.986   5.708  -1.175  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.289   5.151  -1.597  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.517   3.281  -1.883  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.929   1.497  -1.630  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.326  -0.530  -0.405  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.953  -0.840   1.301  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.647   0.818   2.248  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.852   1.417  -0.560  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.101   2.534   2.438  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.508   1.103   1.521  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.590   0.033  -0.384  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.248   1.424  -1.059  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.057  -0.721   0.010  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.357  -0.005  -1.889  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.544   2.337  -2.413  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.103   0.751  -3.153  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.744   1.536  -3.458  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.402   2.484  -0.275  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.194   0.964  -0.543  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.513   4.173   0.378  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.388   5.823   1.967  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.473   5.302   3.273  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.560   3.188   2.929  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.662   1.540   1.323  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.402  -4.307  -1.431  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.682  -3.889  -1.959  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.844  -2.525  -0.763  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.144  -5.453  -0.238  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.106  -3.087   1.627  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.930  -4.540   2.221  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.251  -4.653   1.665  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.348  -5.588   0.807  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.401  -5.297  -0.977  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.738  -3.925   0.132  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.700  -3.194  -1.404  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.487  -4.988  -0.498  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.225  -5.217   0.744  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.797  -5.445  -0.961  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.244  -1.611  -0.868  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.147  -3.055  -0.433  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.526  -2.878   1.898  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.332   0.796   2.391  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6   51                                                  
CONECT    6    5    7   44                                                  
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   42   54                                             
CONECT    9    8   10   55                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   56                                                  
CONECT   13   12   14   57                                                  
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   27   60                                             
CONECT   16   15   17   18   61                                             
CONECT   17   16   62   63   64                                             
CONECT   18   16   19   20   65                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   18   66                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23   67                                                  
CONECT   23   22   24   68                                                  
CONECT   24   23   25   69                                                  
CONECT   25   24   26   70                                                  
CONECT   26   25   21   71                                                  
CONECT   27   15   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35   72                                             
CONECT   31   30   32   73   74                                             
CONECT   32   31   33   34   75                                             
CONECT   33   32   76   77   78                                             
CONECT   34   32   79   80   81                                             
CONECT   35   30   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   82                                             
CONECT   39   38   83   84   85                                             
CONECT   40   38   41   86   87                                             
CONECT   41   40   42   88                                                  
CONECT   42   41   43    8                                                  
CONECT   43   42                                                            
CONECT   44    6   45   89                                                  
CONECT   45   44   46    3                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   44                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  184    0
END

RDKit          3D

89 92  0  0  0  0  0  0  0  0999 V2000
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 44 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cryptophycin 326	MeSH
Cryptophycin	MeSH

Chemical Formula

C₃₅H₄₃ClN₂O₈

Average Mass

655.1900 Da

Monoisotopic Mass

654.27079 Da

IUPAC Name

(3S,6R,10R,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

Traditional Name

(3S,6R,10R,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C=C(C[C@H]2NC(=O)\C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)[C@H](C)[C@H]2O[C@@H]2C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9-/t21-,22+,26-,27+,29+,31-,32-/m1/s1

InChI Key

PSNOPSMXOBPNNV-GKPRUIBSSA-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
Nostoc	NPAtlas	15332864

Species Where Detected

Species Name	Source	Reference
Nostoc sp. GSV224	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	4.65	ALOGPS
logP	5.5	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	132.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.26 m³·mol⁻¹	ChemAxon
Polarizability	69.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017944

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9597293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11422411

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chaganty S, Golakoti T, Heltzel C, Moore RE, Yoshida WY: Isolation and structure determination of cryptophycins 38, 326, and 327 from the terrestrial cyanobacterium Nostoc sp. GSV 224. J Nat Prod. 2004 Aug;67(8):1403-6. doi: 10.1021/np0499665. [PubMed:15332864 ]

Showing NP-Card for Cryptophycin-327 (NP0005483)

MOL for NP0005483 (Cryptophycin-327)

3D MOL for NP0005483 (Cryptophycin-327)

3D SDF for NP0005483 (Cryptophycin-327)

3D-SDF for NP0005483 (Cryptophycin-327)

PDB for NP0005483 (Cryptophycin-327)

3D PDB for NP0005483 (Cryptophycin-327)

SMILES for NP0005483 (Cryptophycin-327)

INCHI for NP0005483 (Cryptophycin-327)

Structure for NP0005483 (Cryptophycin-327)

3D Structure for NP0005483 (Cryptophycin-327)