NP-MRD: Showing NP-Card for GKK 1032A2 (NP0041484)

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Record Information

Version

2.0

Created at

2021-06-20 23:23:17 UTC

Updated at

2021-06-30 00:16:01 UTC

NP-MRD ID

NP0041484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

GKK 1032A2

Provided By

JEOL Database JEOL Logo

Description

GKK 1032A2 is found in Penicillium sp. IBWF-029-96. GKK 1032A2 was first documented in 2012 (Becker, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101233D          

 78 83  0  0  0  0            999 V2000
   -1.5692   -2.2636   -4.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.4044   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.7206   -2.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9826   -0.7925   -3.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -2.8168   -2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -3.1167   -1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -4.2832   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -2.3744   -0.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4130   -0.9176   -0.4502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3008   -0.3605    1.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8634    0.9543    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.9337    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7464   -0.2946    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.5953    4.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.0123    5.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    0.8994    3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -1.8846    4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  2  0  0  0  0
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  5  3  1  0  0  0  0
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M  END

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
   -1.5692   -2.2636   -4.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.4044   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5771   -4.0848    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9778   -1.2376    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211   -1.9369   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 22 23  1  0
  9 49  1  6
 23 25  1  0
 28 26  1  0
 25 19  1  0
 11 12  1  0
 36  8  1  0
 12 13  2  0
 36 35  1  0
 13 14  1  0
 29 30  1  0
 14 15  2  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
 16 17  2  0
 17 12  1  0
 33 35  1  0
 15 18  1  0
 18 19  1  0
  9  8  1  0
 23 24  2  0
 19 21  1  0
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 10 29  1  0
 26 27  2  0
 36 29  1  0
  3  2  1  6
  8 48  1  1
  9 28  1  0
  2  1  2  3
  8  6  1  0
 30 31  1  0
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 33 34  1  0
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 36 37  1  6
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  4 41  1  0
  4 42  1  0
  4 43  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
M  END


  Mrv1652306212101233D          

 78 83  0  0  0  0            999 V2000
   -1.5692   -2.2636   -4.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.4044   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.7206   -2.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9826   -0.7925   -3.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -2.8168   -2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -3.1167   -1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -4.2832   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -2.3744   -0.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4130   -0.9176   -0.4502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3008   -0.3605    1.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8634    0.9543    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.9337    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    1.8941    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    2.6639    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924    3.4500    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    3.6915   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    2.9368    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    3.8170   -0.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2304    2.6262   -1.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4971    3.0441   -1.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    2.0568   -2.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9397    0.6439   -1.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6976    0.4076   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -0.5943    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    1.4906   -0.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    0.4411   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.3383   -2.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342   -0.9569   -1.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1082   -1.3570    1.8944 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8891   -0.9137    3.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0453   -0.1067    4.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -2.1813    3.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1881   -3.1473    2.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4938   -4.4489    3.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -3.4494    1.6319 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9883   -2.1689    0.9030 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2265   -1.3932    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -1.6073   -5.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -2.8292   -4.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -3.1076   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.2802   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.0308   -4.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -1.3544   -4.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -3.4015   -3.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -4.8052   -2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -3.9594   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -5.0161   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1592   -0.3256   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0026    4.3376   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    3.0025   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    4.6627   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3436    3.7458   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    1.9541   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    2.7225   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -0.0644   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.5009    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.5049   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -2.0533    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.2946    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.5953    4.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.0123    5.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    0.8994    3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -1.8846    4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -2.7163    4.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -2.6850    2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568   -4.2481    4.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -5.1197    3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -4.9761    3.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -4.0386    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -4.0848    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868   -0.3955    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   -1.2376    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211   -1.9369   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  9 49  1  6  0  0  0
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 36  8  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 17  2  0  0  0  0
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 33 35  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9  8  1  0  0  0  0
 23 24  2  0  0  0  0
 19 21  1  0  0  0  0
 22 60  1  6  0  0  0
  9 10  1  0  0  0  0
 19 20  1  6  0  0  0
 10 29  1  0  0  0  0
 26 27  2  0  0  0  0
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  3  2  1  6  0  0  0
  8 48  1  1  0  0  0
  9 28  1  0  0  0  0
  2  1  2  3  0  0  0
  8  6  1  0  0  0  0
 30 31  1  0  0  0  0
  6  5  2  0  0  0  0
 33 34  1  0  0  0  0
  5  3  1  0  0  0  0
 36 37  1  6  0  0  0
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  3  4  1  0  0  0  0
 22 26  1  0  0  0  0
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 10 50  1  1  0  0  0
 29 63  1  1  0  0  0
 30 64  1  6  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
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 28 62  1  1  0  0  0
 13 51  1  0  0  0  0
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 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 20 57  1  0  0  0  0
  2 40  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12N([H])C(=O)[C@]([H])(C(=O)[C@]3([H])[C@@]4([H])[C@]([H])(OC5=C([H])C([H])=C(C([H])=C5[H])C1([H])[H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]4([H])C(=C([H])[C@]3(C([H])=C([H])[H])C([H])([H])[H])C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO4/c1-7-30(5)14-19(4)24-23-26(30)27(34)22-16-32(36,33-29(22)35)15-20-8-10-21(11-9-20)37-28(23)25-18(3)12-17(2)13-31(24,25)6/h7-11,14,17-18,22-26,28,36H,1,12-13,15-16H2,2-6H3,(H,33,35)/t17-,18+,22+,23+,24-,25+,26+,28+,30-,31+,32-/m1/s1

> <INCHI_KEY>
IQOSMPPPZDUYCT-ABJDKEMLSA-N

> <FORMULA>
C32H41NO4

> <MOLECULAR_WEIGHT>
503.683

> <EXACT_MASS>
503.303558804

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.62700305846952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S,7R,9S,10S,13R,14R,16S,19S,27S)-13-ethenyl-19-hydroxy-5,7,9,11,13-pentamethyl-2-oxa-18-azahexacyclo[19.2.2.1^{3,10}.1^{16,19}.0^{4,9}.0^{14,27}]heptacosa-1(23),11,21,24-tetraene-15,17-dione

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.191608871666665

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.404593119981843

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.792272011997985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5768309973610437

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
144.77889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S,7R,9S,10S,13R,14R,16S,19S,27S)-13-ethenyl-19-hydroxy-5,7,9,11,13-pentamethyl-2-oxa-18-azahexacyclo[19.2.2.1^{3,10}.1^{16,19}.0^{4,9}.0^{14,27}]heptacosa-1(23),11,21,24-tetraene-15,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
   -1.5692   -2.2636   -4.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.4044   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.7206   -2.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9826   -0.7925   -3.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -2.8168   -2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -3.1167   -1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -4.2832   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -2.3744   -0.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4130   -0.9176   -0.4502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3008   -0.3605    1.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8634    0.9543    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.9337    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    1.8941    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    2.6639    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924    3.4500    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0488    2.9368    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    3.8170   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    2.6262   -1.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9397    0.6439   -1.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6976    0.4076   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4319    0.4411   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.3383   -2.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1082   -1.3570    1.8944 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4094   -2.1813    3.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -3.1473    2.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4938   -4.4489    3.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -3.4494    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -2.1689    0.9030 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2459   -1.6073   -5.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -2.8292   -4.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1572   -3.9594   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -5.0161   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -2.9492    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -0.3256   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -0.4207    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    1.1854    2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    2.5232    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    4.3376   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    3.0025   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    4.6627   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    4.1873    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    3.7458   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    1.9541   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1471    1.5009    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.5049   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -2.0533    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.2946    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.5953    4.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.0123    5.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    0.8994    3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -1.8846    4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -2.7163    4.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -2.6850    2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568   -4.2481    4.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -5.1197    3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -4.9761    3.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -4.0386    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -4.0848    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868   -0.3955    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   -1.2376    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211   -1.9369   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 22 23  1  0
  9 49  1  6
 23 25  1  0
 28 26  1  0
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 36  8  1  0
 12 13  2  0
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 29 30  1  0
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 15 18  1  0
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  9  8  1  0
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  9 10  1  0
 19 20  1  6
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 26 27  2  0
 36 29  1  0
  3  2  1  6
  8 48  1  1
  9 28  1  0
  2  1  2  3
  8  6  1  0
 30 31  1  0
  6  5  2  0
 33 34  1  0
  5  3  1  0
 36 37  1  6
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 22 26  1  0
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  6  7  1  0
  5 44  1  0
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 29 63  1  1
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 28 62  1  1
 13 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
  2 40  1  0
  1 38  1  0
  1 39  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.569  -2.264  -4.281  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.891  -2.404  -3.133  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.412  -1.721  -2.708  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.983  -0.793  -3.813  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.468  -2.817  -2.587  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.186  -3.117  -1.490  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.129  -4.283  -1.503  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.922  -2.374  -0.210  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.413  -0.918  -0.450  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.301  -0.361   1.014  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.863   0.954   1.155  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.906   1.934   1.139  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.225   1.894   1.951  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.329   2.664   1.616  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.292   3.450   0.460  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.066   3.692  -0.168  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.049   2.937   0.190  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.586   3.817  -0.223  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.230   2.626  -1.003  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.497   3.044  -1.484  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.396   2.057  -2.158  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.940   0.644  -1.720  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.698   0.408  -0.447  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.650  -0.594   0.248  0.00  0.00           O+0
HETATM   25  N   UNK     0      -3.500   1.491  -0.185  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.432   0.441  -1.655  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.330   1.338  -2.030  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.134  -0.957  -1.337  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.108  -1.357   1.894  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.889  -0.914   3.142  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.045  -0.107   4.130  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.409  -2.181   3.862  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.188  -3.147   2.953  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.494  -4.449   3.698  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.448  -3.449   1.632  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.988  -2.169   0.903  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.226  -1.393   0.388  0.00  0.00           C+0
HETATM   38  H   UNK     0      -1.246  -1.607  -5.082  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.482  -2.829  -4.451  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.299  -3.108  -2.404  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.891  -0.280  -3.474  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.264  -0.031  -4.135  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.255  -1.354  -4.717  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.635  -3.401  -3.493  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.126  -4.805  -2.466  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.157  -3.959  -1.322  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.840  -5.016  -0.743  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.098  -2.949   0.248  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.159  -0.326  -0.995  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.253  -0.421   1.333  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.306   1.185   2.769  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.254   2.523   2.170  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.003   4.338  -1.040  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.958   3.002  -0.402  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.431   4.663  -0.905  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.294   4.187   0.531  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.344   3.746  -2.139  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.017   1.954  -3.059  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.578   2.723  -2.446  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.323  -0.064  -2.461  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.147   1.501   0.590  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.622  -1.505  -0.764  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.339  -2.053   2.273  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.746  -0.295   2.854  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.086  -0.595   4.331  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.570   0.012   5.085  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.850   0.899   3.755  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.051  -1.885   4.702  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.556  -2.716   4.302  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.154  -2.685   2.719  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.057  -4.248   4.615  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.096  -5.120   3.075  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.574  -4.976   3.973  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.115  -4.039   0.994  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.577  -4.085   1.843  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.987  -0.396   0.013  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.978  -1.238   1.167  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.721  -1.937  -0.422  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    3    1   40                                                  
CONECT    3    2    5   28    4                                             
CONECT    4    3   41   42   43                                             
CONECT    5    6    3   44                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   45   46   47                                             
CONECT    8   36    9   48    6                                             
CONECT    9   49    8   10   28                                             
CONECT   10   11    9   29   50                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15   52                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17   53                                                  
CONECT   17   16   12   54                                                  
CONECT   18   15   19   55   56                                             
CONECT   19   25   18   21   20                                             
CONECT   20   19   57                                                       
CONECT   21   19   22   58   59                                             
CONECT   22   23   60   26   21                                             
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   19   61                                                  
CONECT   26   28   27   22                                                  
CONECT   27   26                                                            
CONECT   28   26    9    3   62                                             
CONECT   29   30   10   36   63                                             
CONECT   30   29   32   31   64                                             
CONECT   31   30   65   66   67                                             
CONECT   32   30   33   68   69                                             
CONECT   33   32   35   34   70                                             
CONECT   34   33   71   72   73                                             
CONECT   35   36   33   74   75                                             
CONECT   36    8   35   29   37                                             
CONECT   37   36   76   77   78                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   25                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  166    0
END

RDKit          3D

78 83  0  0  0  0  0  0  0  0999 V2000
   -1.5692   -2.2636   -4.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.4044   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.7206   -2.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9826   -0.7925   -3.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -2.8168   -2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -3.1167   -1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -4.2832   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -2.3744   -0.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4130   -0.9176   -0.4502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3008   -0.3605    1.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8634    0.9543    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.9337    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    1.8941    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    2.6639    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924    3.4500    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    3.6915   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    2.9368    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    3.8170   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    2.6262   -1.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4971    3.0441   -1.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    2.0568   -2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397    0.6439   -1.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6976    0.4076   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -0.5943    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9584    3.0025   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3388   -2.0533    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0863   -0.5953    4.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.0123    5.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    0.8994    3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -1.8846    4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁NO₄

Average Mass

503.6830 Da

Monoisotopic Mass

503.30356 Da

IUPAC Name

(3S,4R,5S,7R,9S,10S,13R,14R,16S,19S,27S)-13-ethenyl-19-hydroxy-5,7,9,11,13-pentamethyl-2-oxa-18-azahexacyclo[19.2.2.1^{3,10}.1^{16,19}.0^{4,9}.0^{14,27}]heptacosa-1(23),11,21,24-tetraene-15,17-dione

Traditional Name

(3S,4R,5S,7R,9S,10S,13R,14R,16S,19S,27S)-13-ethenyl-19-hydroxy-5,7,9,11,13-pentamethyl-2-oxa-18-azahexacyclo[19.2.2.1^{3,10}.1^{16,19}.0^{4,9}.0^{14,27}]heptacosa-1(23),11,21,24-tetraene-15,17-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]12N([H])C(=O)[C@]([H])(C(=O)[C@]3([H])[C@@]4([H])[C@]([H])(OC5=C([H])C([H])=C(C([H])=C5[H])C1([H])[H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]4([H])C(=C([H])[C@]3(C([H])=C([H])[H])C([H])([H])[H])C([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C32H41NO4/c1-7-30(5)14-19(4)24-23-26(30)27(34)22-16-32(36,33-29(22)35)15-20-8-10-21(11-9-20)37-28(23)25-18(3)12-17(2)13-31(24,25)6/h7-11,14,17-18,22-26,28,36H,1,12-13,15-16H2,2-6H3,(H,33,35)/t17-,18+,22+,23+,24-,25+,26+,28+,30-,31+,32-/m1/s1

InChI Key

IQOSMPPPZDUYCT-ABJDKEMLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium sp. IBWF-029-96	JEOL database	Becker, J., et al, J. Antibiotics 65, 99 (2012)

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	4.22	ALOGPS
logP	5.19	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	10.79	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	144.78 m³·mol⁻¹	ChemAxon
Polarizability	56.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

Becker, J., et al. (2012). Becker, J., et al, J. Antibiotics 65, 99 (2012). J. Antibiotics.

Showing NP-Card for GKK 1032A2 (NP0041484)

MOL for NP0041484 (GKK 1032A2)

3D MOL for NP0041484 (GKK 1032A2)

3D SDF for NP0041484 (GKK 1032A2)

3D-SDF for NP0041484 (GKK 1032A2)

PDB for NP0041484 (GKK 1032A2)

3D PDB for NP0041484 (GKK 1032A2)

SMILES for NP0041484 (GKK 1032A2)

INCHI for NP0041484 (GKK 1032A2)

Structure for NP0041484 (GKK 1032A2)

3D Structure for NP0041484 (GKK 1032A2)