NP-MRD: Showing NP-Card for Ulithiacyclamide G (NP0070558)

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Record Information

Version

2.0

Created at

2022-04-28 15:57:32 UTC

Updated at

2022-04-28 15:57:33 UTC

NP-MRD ID

NP0070558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ulithiacyclamide G

Description

(1R,4R,5S,8R,15R,18S,21R)-21-benzyl-8-[(2R)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4-methyl-3-oxa-10,23,29,30-tetrathia-7,14,17,20,27,32,33,34-octaazapentacyclo[13.12.4.1²,⁵.1⁹,¹².1²²,²⁵]Tetratriaconta-2(34),6,9(33),11,13,16,19,22(32),24,26-decaene-6,13,16,19,26-pentol belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Ulithiacyclamide G is found in Lissoclinum patella. Based on a literature review very few articles have been published on (1R,4R,5S,8R,15R,18S,21R)-21-benzyl-8-[(2R)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4-methyl-3-oxa-10,23,29,30-tetrathia-7,14,17,20,27,32,33,34-octaazapentacyclo[13.12.4.1²,⁵.1⁹,¹².1²²,²⁵]Tetratriaconta-2(34),6,9(33),11,13,16,19,22(32),24,26-decaene-6,13,16,19,26-pentol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217572D          

 54 59  0  0  1  0            999 V2000
    5.2229    2.7814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6213    3.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    4.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    4.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    3.7165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4186    2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    0.2826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    0.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1534   -1.1751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9458   -1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -0.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6294    2.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4304   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  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  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  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  1  0  0  0
 14 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 22 26  1  1  0  0  0
 27 25  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  1  0  0  0
 38 39  1  0  0  0  0
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 27 47  1  0  0  0  0
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 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 23 51  1  6  0  0  0
  1 52  1  6  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

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 32 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 39 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 49 52  1  0
 52 53  2  0
 52 54  1  0
 27  5  1  0
 46 41  1  0
 51 47  1  0
 13  9  1  0
 54 15  1  0
 28 24  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  6
  4 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  1
  6 65  1  0
  9 66  1  6
 13 67  1  1
 14 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  1
 16 72  1  0
 16 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  1
 21 77  1  0
 25 78  1  0
 31 79  1  0
 32 80  1  6
 33 81  1  1
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 38 86  1  0
 39 87  1  1
 40 88  1  0
 40 89  1  0
 42 90  1  0
 43 91  1  0
 44 92  1  0
 45 93  1  0
 46 94  1  0
 50 95  1  0
 54 96  1  0
M  END


  Mrv1652304282217572D          

 54 59  0  0  1  0            999 V2000
    5.2229    2.7814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6213    3.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    4.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    4.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    3.7165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4186    2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    0.2826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    0.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1534   -1.1751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9458   -1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -0.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -1.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    0.0191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5895    0.2554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7147    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    1.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    0.7331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    2.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9626    1.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.2453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    1.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7873    1.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767    1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    0.1624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    3.6518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    3.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    3.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    2.6506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3314    1.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580    3.2906    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  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  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  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  1  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  1  0  0  0
 27 25  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 31 46  2  0  0  0  0
 27 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 23 51  1  6  0  0  0
  1 52  1  6  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H]2CSSC[C@H](NC(=O)C3=CSC1=N3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC1=CC=CC=C1)C1=NC(=CS1)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C35H42N8O7S4/c1-5-16(2)25-35-40-22(13-52-35)28(45)37-23-14-53-54-15-24(33-43-27(18(4)50-33)32(49)41-25)38-29(46)21-12-51-34(39-21)20(11-19-9-7-6-8-10-19)36-31(48)26(17(3)44)42-30(23)47/h6-10,12-13,16-18,20,23-27,44H,5,11,14-15H2,1-4H3,(H,36,48)(H,37,45)(H,38,46)(H,41,49)(H,42,47)/t16-,17-,18-,20-,23+,24+,25-,26+,27+/m1/s1

> <INCHI_KEY>
ABHRBGGUMLRXIK-NLUXLWHWSA-N

> <FORMULA>
C35H42N8O7S4

> <MOLECULAR_WEIGHT>
815.01

> <EXACT_MASS>
814.20593042

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
81.68915344326064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5S,8R,15R,18S,21R)-21-benzyl-8-[(2R)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4-methyl-3-oxa-10,23,29,30-tetrathia-7,14,17,20,27,32,33,34-octaazapentacyclo[13.12.4.1^{2,5}.1^{9,12}.1^{22,25}]tetratriaconta-2(34),9(33),11,22(32),24-pentaene-6,13,16,19,26-pentone

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.7879179896666662

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.247814370075995

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.733305622990095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1400100175314627

> <JCHEM_POLAR_SURFACE_AREA>
213.09999999999997

> <JCHEM_REFRACTIVITY>
204.7089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5S,8R,15R,18S,21R)-21-benzyl-8-[(2R)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4-methyl-3-oxa-10,23,29,30-tetrathia-7,14,17,20,27,32,33,34-octaazapentacyclo[13.12.4.1^{2,5}.1^{9,12}.1^{22,25}]tetratriaconta-2(34),9(33),11,22(32),24-pentaene-6,13,16,19,26-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.749   5.192   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      10.493   6.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.440   7.664   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.727   9.178   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.912   6.937   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.248   5.434   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.114   4.392   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.645   4.853   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.753   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.705   1.997   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       8.244   0.528   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       6.652   0.344   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.737   1.544   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.518  -0.698   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.886  -2.193   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.366  -2.622   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.734  -4.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.776  -3.260   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.789  -0.071   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.489  -0.905   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.185  -2.415   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.548   0.036   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.967   0.477   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.201   1.999   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.110   2.843   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.817   1.368   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.042   4.272   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.797   3.442   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.267   1.719   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.163   0.646   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.741   1.272   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.865   2.325   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       6.338   1.877   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.463   2.930   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.936   2.483   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      10.060   3.536   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.524   3.057   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.812   1.430   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.286   0.983   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.410   2.036   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.884   1.589   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.233   0.089   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.109  -0.964   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.635  -0.517   0.000  0.00  0.00           C+0
HETATM   45  S   UNK     0       6.037   0.303   0.000  0.00  0.00           S+0
HETATM   46  C   UNK     0       4.537  -0.046   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.706   5.774   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0       3.840   6.817   0.000  0.00  0.00           S+0
HETATM   49  S   UNK     0       5.309   6.356   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0       6.443   7.398   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.061  -0.607   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.270   4.948   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.819   3.509   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.242   6.142   0.000  0.00  0.00           C+0
CONECT    1    2   36   52                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   50                                                  
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   19                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   51                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   47                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   45                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35    1   37                                                  
CONECT   37   36                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   33   46                                                       
CONECT   46   45   31                                                       
CONECT   47   27   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    5                                                       
CONECT   51   23                                                            
CONECT   52    1   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₂N₈O₇S₄

Average Mass

815.0100 Da

Monoisotopic Mass

814.20593 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H]2CSSC[C@H](NC(=O)C3=CSC1=N3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC1=CC=CC=C1)C1=NC(=CS1)C(=O)N2

InChI Identifier

InChI=1S/C35H42N8O7S4/c1-5-16(2)25-35-40-22(13-52-35)28(45)37-23-14-53-54-15-24(33-43-27(18(4)50-33)32(49)41-25)38-29(46)21-12-51-34(39-21)20(11-19-9-7-6-8-10-19)36-31(48)26(17(3)44)42-30(23)47/h6-10,12-13,16-18,20,23-27,44H,5,11,14-15H2,1-4H3,(H,36,48)(H,37,45)(H,38,46)(H,41,49)(H,42,47)/t16-,17-,18-,20-,23+,24+,25-,26+,27+/m1/s1

InChI Key

ABHRBGGUMLRXIK-NLUXLWHWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lissoclinum patella	Animalia	KNApSAcK

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
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Thiazole
Oxazoline
Azole
Secondary alcohol
Organic disulfide
Imido ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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
logP	2.47	ALOGPS
logP	1.79	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	213.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	204.71 m³·mol⁻¹	ChemAxon
Polarizability	81.69 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

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

163103311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ulithiacyclamide G (NP0070558)

MOL for NP0070558 (Ulithiacyclamide G)

3D MOL for NP0070558 (Ulithiacyclamide G)

3D SDF for NP0070558 (Ulithiacyclamide G)

3D-SDF for NP0070558 (Ulithiacyclamide G)

PDB for NP0070558 (Ulithiacyclamide G)

3D PDB for NP0070558 (Ulithiacyclamide G)

SMILES for NP0070558 (Ulithiacyclamide G)

INCHI for NP0070558 (Ulithiacyclamide G)

Structure for NP0070558 (Ulithiacyclamide G)

3D Structure for NP0070558 (Ulithiacyclamide G)