NP-MRD: Showing NP-Card for 3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid (NP0163595)

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Record Information

Version

2.0

Created at

2022-09-02 22:17:11 UTC

Updated at

2022-09-02 22:17:11 UTC

NP-MRD ID

NP0163595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid

Description

3-[24-(Butan-2-yl)-11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]Triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid is found in Annona squamosa. 3-[24-(Butan-2-yl)-11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]Triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171506352D          

 59 61  0  0  0  0            999 V2000
    5.2010   -3.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -2.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -1.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -1.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    0.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    1.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    2.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    1.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    2.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    3.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    5.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    5.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    5.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    2.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    3.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    3.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    4.6522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    4.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    2.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    0.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -0.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -2.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -3.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103   -3.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  2  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END

     RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
    8.4910   -0.6032   -1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811   -0.0617   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367    0.2189   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2929    1.2565    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    0.7031   -0.4395 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1539   -0.2706   -1.1126 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -1.2294   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.3438   -0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -1.9970    0.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6391   -3.1979    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -4.0078    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524   -3.0302    2.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -2.4973    1.6088 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -2.4811    1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -1.8450    2.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -3.0600    0.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9420   -4.2215   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -5.4674    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -4.9140    2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -3.8179    1.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -3.4442    1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -3.5156    3.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1584   -4.2613    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267   -3.9635   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -5.2399   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974   -5.2136   -2.8264 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9689    0.2220    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2058    0.2184   -1.0708 S   0  0  0  0  0  4  0  0  0  0  0  0
   -8.7987    0.5631   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315    1.2928   -2.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    1.2547    1.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.3667    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    3.0036    2.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    2.8968   -0.1755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8725    3.5676   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    4.7114    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    5.8286    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    5.3084   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    3.7043   -0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    3.8009   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    4.9636   -1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7388    3.1624   -0.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1416    3.9745    0.5790 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7870    5.2552    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1550    0.2645   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387   -1.0695   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040   -0.7585   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194    0.8609   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384   -0.6917    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0333    1.7377   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164    2.0250    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284    0.7810    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    0.8286    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -0.1902   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -1.3058    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -3.7469   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1281   -5.6207    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6301   -4.9390    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779   -3.5286   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -3.3164   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171506352D          

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M  END
> <DATABASE_ID>
NP0163595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CCC(N)=O)NC(=O)C(CCS(C)=O)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC1=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C38H63N9O11S/c1-7-21(4)30-36(55)45-31(22(5)48)35(54)40-19-29(50)41-25(18-20(2)3)33(52)42-23(14-17-59(6)58)32(51)43-24(12-13-28(39)49)37(56)47-16-9-11-27(47)38(57)46-15-8-10-26(46)34(53)44-30/h20-27,30-31,48H,7-19H2,1-6H3,(H2,39,49)(H,40,54)(H,41,50)(H,42,52)(H,43,51)(H,44,53)(H,45,55)

> <INCHI_KEY>
POKYGTMTZSGGOJ-UHFFFAOYSA-N

> <FORMULA>
C38H63N9O11S

> <MOLECULAR_WEIGHT>
854.03

> <EXACT_MASS>
853.436775059

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
87.41800937655981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[24-(butan-2-yl)-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-9-yl]propanamide

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-5.243888872333331

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.80533192261111

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.368480994792368

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371139938081416

> <JCHEM_POLAR_SURFACE_AREA>
295.60999999999996

> <JCHEM_REFRACTIVITY>
213.95420000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-9-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.709  -7.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.515  -6.171   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.760  -4.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.200  -4.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.567  -3.678   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.812  -2.158   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.345  -2.002   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.246  -3.250   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.975  -0.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.441  -0.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.446   1.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.751   2.506   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.074   0.652   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.047   1.846   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.569   2.082   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.500   3.285   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.203   4.655   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.118   5.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.336   4.898   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.979   3.531   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.823   5.063   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.732   6.306   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.418   5.694   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.262   7.226   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.511   8.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.355   9.659   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.950  10.290   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       8.603  10.560   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.170   4.792   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.976   5.765   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.222   7.286   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.536   5.218   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.343   6.191   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.588   7.711   0.000  0.00  0.00           C+0
HETATM   35  S   UNK     0       0.395   8.684   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      -1.045   8.137   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.640  10.204   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       2.291   3.698   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       0.759   3.542   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.143   4.790   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.128   2.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.404   1.981   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.305   3.229   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.838   3.073   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.675   4.634   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       1.029   0.888   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       0.056  -0.306   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.464  -0.060   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.604  -1.745   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       2.124  -1.991   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       2.280  -3.523   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.031  -4.424   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.685  -4.154   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       4.934  -3.252   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       6.127  -4.225   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.882  -5.746   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.841  -5.686   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.246  -6.317   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.592  -6.587   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54    5   56                                                  
CONECT   56   55                                                            
CONECT   57   53   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

View in JSmol

Synonyms

Value	Source
3-[24-(Butan-2-yl)-11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0,]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidate	Generator
3-[24-(Butan-2-yl)-11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulphinylethyl)-15-(2-methylpropyl)-2,8-dioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0,]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidate	Generator
3-[24-(Butan-2-yl)-11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulphinylethyl)-15-(2-methylpropyl)-2,8-dioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0,]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid	Generator
3-[24-(Butan-2-yl)-11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidate	Generator
3-[24-(Butan-2-yl)-11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulphinylethyl)-15-(2-methylpropyl)-2,8-dioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidate	Generator
3-[24-(Butan-2-yl)-11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulphinylethyl)-15-(2-methylpropyl)-2,8-dioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid	Generator

Chemical Formula

C₃₈H₆₃N₉O₁₁S

Average Mass

854.0300 Da

Monoisotopic Mass

853.43678 Da

IUPAC Name

3-[24-(butan-2-yl)-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-9-yl]propanamide

Traditional Name

3-[21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-9-yl]propanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CCC(N)=O)NC(=O)C(CCS(C)=O)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC1=O)C(C)O

InChI Identifier

InChI=1S/C38H63N9O11S/c1-7-21(4)30-36(55)45-31(22(5)48)35(54)40-19-29(50)41-25(18-20(2)3)33(52)42-23(14-17-59(6)58)32(51)43-24(12-13-28(39)49)37(56)47-16-9-11-27(47)38(57)46-15-8-10-26(46)34(53)44-30/h20-27,30-31,48H,7-19H2,1-6H3,(H2,39,49)(H,40,54)(H,41,50)(H,42,52)(H,43,51)(H,44,53)(H,45,55)

InChI Key

POKYGTMTZSGGOJ-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Annona squamosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Secondary alcohol
Sulfoxide
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.44	ALOGPS
logP	-5.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	295.61 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	213.95 m³·mol⁻¹	ChemAxon
Polarizability	87.42 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid (NP0163595)

MOL for NP0163595 (3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid)

3D MOL for NP0163595 (3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid)

3D SDF for NP0163595 (3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid)

3D-SDF for NP0163595 (3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid)

PDB for NP0163595 (3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid)

3D PDB for NP0163595 (3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid)

SMILES for NP0163595 (3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid)

INCHI for NP0163595 (3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid)

Structure for NP0163595 (3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid)

3D Structure for NP0163595 (3-[11,14,17,20,23,26-hexahydroxy-21-(1-hydroxyethyl)-12-(2-methanesulfinylethyl)-15-(2-methylpropyl)-2,8-dioxo-24-(sec-butyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,19,22,25-hexaen-9-yl]propanimidic acid)