NP-MRD: Showing NP-Card for (3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione (NP0229149)

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Record Information

Version

2.0

Created at

2022-09-06 09:05:04 UTC

Updated at

2022-09-06 09:05:04 UTC

NP-MRD ID

NP0229149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione

Description

Phakellistatin 4 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. (3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione is found in Gymnocoronis spilanthoides. Based on a literature review very few articles have been published on Phakellistatin 4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211052D          

 57 61  0  0  1  0            999 V2000
    6.7774   -5.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022   -5.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -4.4173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8267   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766   -3.7103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9762   -2.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -3.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092   -3.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968   -2.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1146   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4298   -3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5628   -4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601   -4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2422   -4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9271   -3.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816   -1.6803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5762   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3688   -1.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783   -0.3075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8410    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3343    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899    0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857   -0.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5093    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0022    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    1.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6833    1.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9337    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    2.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865    0.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    1.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   -0.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -0.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -1.1966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8761   -1.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -1.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -2.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -3.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -4.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -4.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -4.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -3.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3265   -3.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -3.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -4.4469    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  6  0  0  0
  5  3  1  6  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  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  6  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 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  1  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  4  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 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
 55 47  1  4  0  0  0
 55 56  2  0  0  0  0
  5 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
    2.7180   -2.4919   -4.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -2.1511   -2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -2.6070   -2.5236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8045   -4.0706   -2.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -2.1933   -1.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8157   -2.6858   -1.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -2.9866   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -3.6670   -1.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -2.7732    0.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8959   -3.7683    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -3.6156    2.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -4.3952    3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -4.3100    4.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -3.4696    5.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -2.7118    5.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -2.7965    3.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -1.4692    1.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -0.3655    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.7464    1.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -0.0033    0.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0959   -1.2131    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -0.3575   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789    0.2552   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2383    0.8093   -0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    1.9665   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    3.0649   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    2.1547   -1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5357    1.5568   -2.4657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1059    2.2511   -3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    0.1915   -2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    3.5681   -1.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    4.2189   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    5.6022   -0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    3.5849    0.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0680    3.8150    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    5.1722    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    5.4536    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    4.2154   -0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    3.6525   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    4.3815   -1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    2.2503   -0.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3012    1.6727   -2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    2.6003   -2.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.3940    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    0.2760    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    0.0883    1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -0.9580    0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9400   -0.9953    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    0.1821    1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2146    2.4774    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7658   -4.5966   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1256   -4.7733    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3497    2.4931   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6149    3.0718    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    5.1971    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0229149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](N=C(O)C2CCCN2C(=O)[C@H](CO)N=C(O)C(CC2=CC=CC=C2)N=C1O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H55N7O9/c1-4-24(2)33-39(55)43-28(21-26-13-7-5-8-14-26)35(51)44-30(23-49)40(56)47-19-11-18-32(47)38(54)46-34(25(3)50)41(57)48-20-12-17-31(48)37(53)42-29(36(52)45-33)22-27-15-9-6-10-16-27/h5-10,13-16,24-25,28-34,49-50H,4,11-12,17-23H2,1-3H3,(H,42,53)(H,43,55)(H,44,51)(H,45,52)(H,46,54)/t24-,25+,28?,29-,30+,31+,32?,33-,34-/m1/s1

> <INCHI_KEY>
BNOJNKIBVBAIER-VHBZBEFVSA-N

> <FORMULA>
C41H55N7O9

> <MOLECULAR_WEIGHT>
789.931

> <EXACT_MASS>
789.406126379

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
81.51954200382345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,12S,18R,21R,24S)-15,21-dibenzyl-18-[(2R)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacosa-4,13,16,19,22-pentaene-2,11-dione

> <JCHEM_LOGP>
3.8551905219999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.753561906877791

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2634496515099225

> <JCHEM_PKA_STRONGEST_BASIC>
1.6671758413620152

> <JCHEM_POLAR_SURFACE_AREA>
244.02999999999994

> <JCHEM_REFRACTIVITY>
209.4093

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,12S,18R,21R,24S)-15,21-dibenzyl-18-[(2R)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacosa-4,13,16,19,22-pentaene-2,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      12.651  -9.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.191  -9.593   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.937  -8.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.477  -8.218   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.143  -6.926   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.889  -5.579   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      16.416  -5.781   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.004  -7.204   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.354  -4.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.881  -4.762   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.469  -6.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.996  -6.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.584  -7.811   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.645  -9.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.119  -8.829   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.531  -7.406   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      16.766  -3.137   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.876  -2.069   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.355  -2.496   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.506  -0.574   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.370   0.701   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.424   1.916   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.408   1.449   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      16.027  -0.147   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      15.884   1.387   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.804   2.622   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.485   2.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.342   3.563   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.943   4.207   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.599   4.454   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      13.228   1.140   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      11.940   1.984   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.028   3.522   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.565   1.291   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.130   1.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.155   0.657   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.932  -0.206   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      10.478  -0.246   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       9.014  -0.726   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.606  -0.104   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.699  -2.234   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.235  -2.714   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.088  -1.687   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       9.846  -3.261   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       9.309  -4.704   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.791  -4.961   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.291  -5.891   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.754  -7.334   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.236  -7.591   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.699  -9.034   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.180  -9.291   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.199  -8.105   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.736  -6.661   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.254  -6.404   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      11.809  -5.634   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      12.603  -6.954   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      11.857  -8.301   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   56                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   47   56                                                       
CONECT   56   55    5   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₅N₇O₉

Average Mass

789.9310 Da

Monoisotopic Mass

789.40613 Da

IUPAC Name

(3R,12S,18R,21R,24S)-15,21-dibenzyl-18-[(2R)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacosa-4,13,16,19,22-pentaene-2,11-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](N=C(O)C2CCCN2C(=O)[C@H](CO)N=C(O)C(CC2=CC=CC=C2)N=C1O)[C@H](C)O

InChI Identifier

InChI=1S/C41H55N7O9/c1-4-24(2)33-39(55)43-28(21-26-13-7-5-8-14-26)35(51)44-30(23-49)40(56)47-19-11-18-32(47)38(54)46-34(25(3)50)41(57)48-20-12-17-31(48)37(53)42-29(36(52)45-33)22-27-15-9-6-10-16-27/h5-10,13-16,24-25,28-34,49-50H,4,11-12,17-23H2,1-3H3,(H,42,53)(H,43,55)(H,44,51)(H,45,52)(H,46,54)/t24-,25+,28?,29-,30+,31+,32?,33-,34-/m1/s1

InChI Key

BNOJNKIBVBAIER-VHBZBEFVSA-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
Gymnocoronis spilanthoides	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
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary alcohol
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen 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	3.86	ChemAxon
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	244.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	209.41 m³·mol⁻¹	ChemAxon
Polarizability	81.52 Å³	ChemAxon
Number of Rings	5	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

101917675

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione (NP0229149)

MOL for NP0229149 ((3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D MOL for NP0229149 ((3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D SDF for NP0229149 ((3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D-SDF for NP0229149 ((3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

PDB for NP0229149 ((3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D PDB for NP0229149 ((3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

SMILES for NP0229149 ((3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

INCHI for NP0229149 ((3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

Structure for NP0229149 ((3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D Structure for NP0229149 ((3r,12s,18r,21r,24s)-15,21-dibenzyl-18-[(2r)-butan-2-yl]-5,14,17,20,23-pentahydroxy-3-[(1s)-1-hydroxyethyl]-12-(hydroxymethyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)