NP-MRD: Showing NP-Card for (1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione (NP0207229)

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Record Information

Version

2.0

Created at

2022-09-05 03:45:42 UTC

Updated at

2022-09-05 03:45:42 UTC

NP-MRD ID

NP0207229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione

Description

Phakellistatin 3 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione is found in Stylissa carteri. (1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione was first documented in 2004 (PMID: 15151396). Based on a literature review very few articles have been published on Phakellistatin 3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205452D          

 59 65  0  0  1  0            999 V2000
    6.9275   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -2.3129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3538   -2.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -0.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -1.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2278   -0.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4434   -0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    0.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -1.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -0.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -1.7499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5603   -1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -2.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -2.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -2.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -3.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -4.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -5.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4609   -6.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -6.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -7.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -7.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -6.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -6.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -5.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -6.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -6.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -5.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3999   -6.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021   -6.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -5.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -5.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095   -5.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -5.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333   -4.4433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1429   -4.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421   -3.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9904   -3.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038   -2.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287   -2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0525   -2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6514   -1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8265   -1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027   -2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931   -2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996   -3.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9322   -3.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567   -3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   -2.9634    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  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  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  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  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  1  0  0  0
 42 43  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  1  0  0  0
 47 56  1  0  0  0  0
 56 57  1  0  0  0  0
 45 57  1  1  0  0  0
 57 58  1  0  0  0  0
  5 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END

     RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
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   -4.1799   -1.7282   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188   -0.6803   -1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -1.3330   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.7455   -0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3546   -1.5009    0.6636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -2.5844    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -2.7696    2.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -3.7850    0.6075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3465   -4.9985    0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7389   -5.3282    2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -4.8549   -0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -4.0970    1.4396 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -4.5872    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -4.8019    2.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -4.9546   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9520    2.9261    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869    3.9660    1.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    3.2332    0.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0503    4.7096   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467    5.3875    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    4.3727    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    3.2979    0.7134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    2.5002    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    1.8561    1.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    2.3069   -1.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2373    3.6604   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8938    0.3362   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1708   -3.6150   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052205452D          

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  5 58  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0207229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@]3(O)[C@H](NC4=CC=CC=C34)N2C1=O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H54N8O9/c1-23(2)19-29-39(57)50-32(21-42(59)26-13-7-8-14-27(26)46-41(42)50)40(58)49-18-10-16-31(49)36(54)44-28(20-25-11-5-4-6-12-25)35(53)43-22-33(52)48-17-9-15-30(48)37(55)47-34(24(3)51)38(56)45-29/h4-8,11-14,23-24,28-32,34,41,46,51,59H,9-10,15-22H2,1-3H3,(H,43,53)(H,44,54)(H,45,56)(H,47,55)/t24-,28+,29+,30+,31+,32+,34+,41-,42+/m1/s1

> <INCHI_KEY>
KFCKDHAGPVEUCT-RPELCPBOSA-N

> <FORMULA>
C42H54N8O9

> <MOLECULAR_WEIGHT>
814.941

> <EXACT_MASS>
814.401375351

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
83.36929814875147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7S,10S,19S,22S,25S,28R,36S)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1R)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0^{3,7}.0^{15,19}.0^{28,36}.0^{30,35}]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione

> <JCHEM_LOGP>
1.9399519857711656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.743635372507662

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1541877855743854

> <JCHEM_PKA_STRONGEST_BASIC>
1.5928599613576444

> <JCHEM_POLAR_SURFACE_AREA>
243.78

> <JCHEM_REFRACTIVITY>
214.77960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7S,10S,19S,22S,25S,28R,36S)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1R)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0^{3,7}.0^{15,19}.0^{28,36}.0^{30,35}]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      12.931  -0.498   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.952  -1.687   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.433  -1.433   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.492  -3.129   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.513  -4.317   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.994  -4.064   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.675  -2.557   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.997  -1.051   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.211  -2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.892  -0.573   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.428  -0.096   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.037   0.456   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       7.065  -3.109   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.689  -2.419   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.598  -0.882   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.403  -3.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.913  -2.878   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.082  -4.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.862  -4.977   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.493  -4.804   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.095  -5.450   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.624  -4.995   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.956  -6.983   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.214  -7.871   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.848  -9.367   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.369  -9.797   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.960 -10.432   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.594 -11.928   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.115 -12.358   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.749 -13.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.270 -14.285   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.158 -13.219   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.524 -11.724   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.003 -11.293   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.439 -10.002   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       7.380 -11.221   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.794 -12.645   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.906 -11.015   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.080 -12.012   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.391 -11.204   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.224 -10.096   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       9.491  -9.591   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      11.031  -9.615   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.159 -10.664   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.822  -8.294   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.333  -7.998   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.519  -6.469   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.915  -7.118   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.567  -5.341   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.107  -5.366   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.898  -4.044   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.149  -2.699   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.609  -2.674   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.818  -3.995   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      12.307  -4.292   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      12.319  -6.209   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      11.073  -6.948   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      12.053  -5.760   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      13.576  -5.532   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   58                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    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                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   57                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   56                                             
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   47   57                                                  
CONECT   57   56   45   58                                                  
CONECT   58   57    5   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₄N₈O₉

Average Mass

814.9410 Da

Monoisotopic Mass

814.40138 Da

IUPAC Name

(1S,7S,10S,19S,22S,25S,28R,36S)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1R)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0^{3,7}.0^{15,19}.0^{28,36}.0^{30,35}]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@]3(O)[C@H](NC4=CC=CC=C34)N2C1=O)[C@@H](C)O

InChI Identifier

InChI=1S/C42H54N8O9/c1-23(2)19-29-39(57)50-32(21-42(59)26-13-7-8-14-27(26)46-41(42)50)40(58)49-18-10-16-31(49)36(54)44-28(20-25-11-5-4-6-12-25)35(53)43-22-33(52)48-17-9-15-30(48)37(55)47-34(24(3)51)38(56)45-29/h4-8,11-14,23-24,28-32,34,41,46,51,59H,9-10,15-22H2,1-3H3,(H,43,53)(H,44,54)(H,45,56)(H,47,55)/t24-,28+,29+,30+,31+,32+,34+,41-,42+/m1/s1

InChI Key

KFCKDHAGPVEUCT-RPELCPBOSA-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
Axinella carteri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Pyrroloindole
Alpha-amino acid or derivatives
Indole
Indole or derivatives
Dihydroindole
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Tertiary alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Amine
Organic nitrogen compound
Organooxygen compound
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	1.94	ChemAxon
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	1.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	243.78 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	214.78 m³·mol⁻¹	ChemAxon
Polarizability	83.37 Å³	ChemAxon
Number of Rings	7	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

8660957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10485551

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Greenman KL, Hach DM, Van Vranken DL: Synthesis of phakellistatin 13 and oxidation to phakellistatin 3 and isophakellistatin 3. Org Lett. 2004 May 27;6(11):1713-6. doi: 10.1021/ol049614p. [PubMed:15151396 ]
LOTUS database [Link]

Showing NP-Card for (1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione (NP0207229)

MOL for NP0207229 ((1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione)

3D MOL for NP0207229 ((1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione)

3D SDF for NP0207229 ((1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione)

3D-SDF for NP0207229 ((1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione)

PDB for NP0207229 ((1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione)

3D PDB for NP0207229 ((1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione)

SMILES for NP0207229 ((1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione)

INCHI for NP0207229 ((1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione)

Structure for NP0207229 ((1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione)

3D Structure for NP0207229 ((1s,7s,10s,19s,22s,25s,28r,36s)-10-benzyl-8,11,20,23,36-pentahydroxy-22-[(1r)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octaazahexacyclo[25.10.0.0³,⁷.0¹⁵,¹⁹.0²⁸,³⁶.0³⁰,³⁵]heptatriaconta-8,11,20,23,30,32,34-heptaene-2,14,26-trione)