NP-MRD: Showing NP-Card for (3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol (NP0292387)

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Record Information

Version

2.0

Created at

2022-09-09 23:53:50 UTC

Updated at

2022-09-09 23:53:50 UTC

NP-MRD ID

NP0292387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

Description

Citrusin I belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol is found in Citrus unshiu. Based on a literature review very few articles have been published on Citrusin I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201532D          

 50 51  0  0  1  0            999 V2000
   -6.5147    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2715   -0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672   -0.9171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2240   -1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -0.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1017   -0.4959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   -1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -1.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0878   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099   -3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -2.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -1.0988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4224   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2921   -2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -0.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    0.8434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5221    1.1448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6450    1.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    1.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    2.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    2.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    3.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    3.1873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7654    3.8690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5881    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    4.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    2.4440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    3.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460    1.8240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7687    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881    1.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    0.6596    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  1  0  0  0
  5  3  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 17 18  1  1  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  4  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  4  0  0  0
M  END

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
    4.3696   -4.1292    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -4.7027    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -3.8771   -0.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5089   -3.4915   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -2.7475   -0.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1239   -1.9065   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7533    0.4280    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    0.3874    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    1.5569    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345    1.5616    2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9092    0.3720    2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255   -0.8122    2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -0.7761    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    1.5109   -0.9563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    2.7069   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7536    3.5367   -0.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4270    4.7985   -0.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
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 17 25  1  0
 25 26  2  0
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 47101  1  0
 47102  1  0
 50103  1  0
 40 93  1  1
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 41 96  1  0
 42 97  1  0
 29 83  1  1
 30 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
M  END


  Mrv1652309102201532D          

 50 51  0  0  1  0            999 V2000
   -6.5147    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2715   -0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672   -0.9171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2240   -1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -0.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1017   -0.4959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   -1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -1.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0878   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099   -3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -2.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -1.0988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4224   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -0.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    0.8434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5221    1.1448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6450    1.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    1.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    2.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    2.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    3.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    3.1873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7654    3.8690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5881    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    4.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    2.4440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    3.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460    1.8240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7687    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881    1.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    0.6596    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  1  0  0  0
  5  3  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  4  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0292387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)CN=C(O)[C@@H](N=C(O)[C@H](C)N=C1O)[C@@H](C)O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,39,44)(H,40,47)(H,41,45)/t18-,19-,20+,21+,23-,24-,26-,27-,28-/m0/s1

> <INCHI_KEY>
LZVXYGLCVNPQDY-ITUDXDSCSA-N

> <FORMULA>
C34H53N7O9

> <MOLECULAR_WEIGHT>
703.838

> <EXACT_MASS>
703.390476315

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.41637505462458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(2S)-butan-2-yl]-3,18-bis[(1R)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

> <JCHEM_LOGP>
4.186244853880462

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.213964700302578

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3613709309968

> <JCHEM_PKA_STRONGEST_BASIC>
2.7523803040938195

> <JCHEM_POLAR_SURFACE_AREA>
268.59

> <JCHEM_REFRACTIVITY>
184.0540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(2S)-butan-2-yl]-3,18-bis[(1R)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.161   0.102   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.707  -1.369   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.205  -1.712   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.752  -3.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.158  -0.583   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.657  -0.926   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.427  -2.449   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.631  -3.409   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.993  -3.011   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.764  -4.534   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.968  -5.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.738  -7.017   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.402  -4.932   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.789  -2.051   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.456  -2.821   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.456  -4.361   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.122  -2.051   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.788  -2.821   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.788  -4.361   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.545  -5.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.545  -6.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.788  -7.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.122  -6.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.122  -5.131   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.122  -0.511   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.689   0.052   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.515  -0.909   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.459   1.574   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.974   2.137   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.204   3.660   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.179   1.177   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -1.663   2.535   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.209   4.006   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.292   4.349   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.257   5.135   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -3.758   4.792   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -4.626   6.065   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.957   7.452   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.161   5.950   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.029   7.222   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.564   7.107   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.361   8.610   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      -6.829   4.562   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -8.365   4.677   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.033   6.065   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.233   3.405   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.768   3.520   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -8.564   2.017   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -9.612   0.888   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -11.113   1.231   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   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   17   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48    5   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₃N₇O₉

Average Mass

703.8380 Da

Monoisotopic Mass

703.39048 Da

IUPAC Name

(3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(2S)-butan-2-yl]-3,18-bis[(1R)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)CN=C(O)[C@@H](N=C(O)[C@H](C)N=C1O)[C@@H](C)O)[C@@H](C)O

InChI Identifier

InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,39,44)(H,40,47)(H,41,45)/t18-,19-,20+,21+,23-,24-,26-,27-,28-/m0/s1

InChI Key

LZVXYGLCVNPQDY-ITUDXDSCSA-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
Citrus unshiu	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
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Secondary alcohol
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.19	ChemAxon
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	2.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	268.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	184.05 m³·mol⁻¹	ChemAxon
Polarizability	74.42 Å³	ChemAxon
Number of Rings	2	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

C00041445

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

15232519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol (NP0292387)

MOL for NP0292387 ((3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D MOL for NP0292387 ((3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D SDF for NP0292387 ((3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D-SDF for NP0292387 ((3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

PDB for NP0292387 ((3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D PDB for NP0292387 ((3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

SMILES for NP0292387 ((3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

INCHI for NP0292387 ((3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

Structure for NP0292387 ((3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D Structure for NP0292387 ((3s,6s,9s,12s,15s,18s)-15-benzyl-9-[(2s)-butan-2-yl]-3,18-bis[(1r)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)