NP-MRD: Showing NP-Card for 11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol (NP0261722)

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Record Information

Version

2.0

Created at

2022-09-08 04:14:44 UTC

Updated at

2022-09-08 04:14:44 UTC

NP-MRD ID

NP0261722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol

Description

Patellamide B belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol is found in Lissoclinum patella. Based on a literature review very few articles have been published on Patellamide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206142D          

 54 59  0  0  0  0            999 V2000
    1.4367   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    1.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -0.3800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    0.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    1.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8189    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8950    5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504    5.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    6.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9524    4.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6332    5.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    3.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    2.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3655    3.9553    0.0000 C   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
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 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 25  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 46 38  1  4  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

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   -4.5737    2.6625   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584    0.8537   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815    1.8013   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 25 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 38 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 51  5  1  0
 13  9  1  0
 23 19  1  0
 37 33  1  0
 45 40  1  0
 53 49  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  1
  4 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  1
  8 65  1  0
 10 66  1  0
 14 67  1  6
 15 68  1  0
 15 69  1  0
 15 70  1  0
 18 71  1  0
 19 72  1  6
 23 73  1  6
 24 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  6
 26 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 29 86  1  0
 32 87  1  0
 34 88  1  0
 38 89  1  1
 39 90  1  0
 39 91  1  0
 41 92  1  0
 42 93  1  0
 43 94  1  0
 44 95  1  0
 45 96  1  0
 48 97  1  0
 49 98  1  1
 53 99  1  1
 54100  1  0
 54101  1  0
 54102  1  0
M  END


  Mrv1652309082206142D          

 54 59  0  0  0  0            999 V2000
    1.4367   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    1.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -0.3800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    0.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    1.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149    0.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    3.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    3.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    3.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825    2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401    5.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435    5.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    4.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504    5.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    6.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    6.5068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243    5.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    5.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    5.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    5.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    6.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    7.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    8.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    7.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    4.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    4.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    5.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    3.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    2.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    3.9553    0.0000 C   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 25  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 46 38  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C2=CSC(=N2)C(C)N=C(O)C2N=C(OC2C)C(CC(C)C)N=C(O)C2=CSC(=N2)C(CC2=CC=CC=C2)N=C(O)C2N=C1OC2C

> <INCHI_IDENTIFIER>
InChI=1S/C38H48N8O6S2/c1-8-19(4)28-36-46-30(22(7)52-36)34(50)41-25(15-23-12-10-9-11-13-23)38-43-26(17-54-38)31(47)40-24(14-18(2)3)35-45-29(21(6)51-35)33(49)39-20(5)37-42-27(16-53-37)32(48)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,49)(H,40,47)(H,41,50)(H,44,48)

> <INCHI_KEY>
FDAPKNJHIHKHDM-UHFFFAOYSA-N

> <FORMULA>
C38H48N8O6S2

> <MOLECULAR_WEIGHT>
776.97

> <EXACT_MASS>
776.313823646

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
83.28349178951288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(2-methylpropyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1^{5,8}.1^{12,15}.1^{19,22}]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol

> <JCHEM_LOGP>
6.233171741980214

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.7289635475864737

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3002755842028337

> <JCHEM_PKA_STRONGEST_BASIC>
3.8486082854816943

> <JCHEM_POLAR_SURFACE_AREA>
199.31999999999996

> <JCHEM_REFRACTIVITY>
203.60379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1^{5,8}.1^{12,15}.1^{19,22}]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.682  -0.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.621   0.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.035   1.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.508   2.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.974   3.082   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.501   2.878   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.699   1.351   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.476   0.415   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.121   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.594  -0.707   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       9.134  -0.709   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       9.564   0.754   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.344   1.694   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.988   1.341   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.208   0.402   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      11.192   2.868   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      12.719   3.066   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.654   1.843   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.311   4.488   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.376   5.711   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.315   6.931   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.779   6.501   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.776   4.961   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.021   4.053   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.729   8.355   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.668   9.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.195   9.371   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.134  10.591   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.782   7.948   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      11.202   8.559   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      11.004  10.086   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.227  11.021   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.582  10.678   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.109  12.143   0.000  0.00  0.00           C+0
HETATM   35  S   UNK     0       7.569  12.146   0.000  0.00  0.00           S+0
HETATM   36  C   UNK     0       7.139  10.682   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       8.359   9.743   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.715  10.095   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.495  11.035   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.699  12.562   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.478  13.501   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.682  15.028   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.106  15.615   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.326  14.675   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.122  13.148   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       5.511   8.569   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.984   8.371   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.049   9.594   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.392   6.949   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.327   5.726   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       3.388   4.506   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.924   4.936   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.927   6.476   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.682   7.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51                                                  
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   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   33                                                       
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   38   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   49   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈N₈O₆S₂

Average Mass

776.9700 Da

Monoisotopic Mass

776.31382 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C2=CSC(=N2)C(C)N=C(O)C2N=C(OC2C)C(CC(C)C)N=C(O)C2=CSC(=N2)C(CC2=CC=CC=C2)N=C(O)C2N=C1OC2C

InChI Identifier

InChI=1S/C38H48N8O6S2/c1-8-19(4)28-36-46-30(22(7)52-36)34(50)41-25(15-23-12-10-9-11-13-23)38-43-26(17-54-38)31(47)40-24(14-18(2)3)35-45-29(21(6)51-35)33(49)39-20(5)37-42-27(16-53-37)32(48)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,49)(H,40,47)(H,41,50)(H,44,48)

InChI Key

FDAPKNJHIHKHDM-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
Lissoclinum patella	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
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Oxazoline
Thiazole
Carboxamide group
Imido ester
Lactam
Secondary carboxylic acid amide
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028808

Chemspider ID

4531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol (NP0261722)

MOL for NP0261722 (11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

3D MOL for NP0261722 (11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

3D SDF for NP0261722 (11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

3D-SDF for NP0261722 (11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

PDB for NP0261722 (11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

3D PDB for NP0261722 (11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

SMILES for NP0261722 (11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

INCHI for NP0261722 (11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

Structure for NP0261722 (11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

3D Structure for NP0261722 (11-benzyl-7,21,25-trimethyl-18-(2-methylpropyl)-4-(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)