NP-MRD: Showing NP-Card for (-)-Celogentin B (NP0068946)

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Record Information

Version

2.0

Created at

2022-04-28 14:12:57 UTC

Updated at

2022-04-28 14:12:57 UTC

NP-MRD ID

NP0068946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Celogentin B

Description

(2S)-2-({[(10S,13S,16S,19S,22S,25S,26R)-22-[(2R)-butan-2-yl]-13-(3-carbamimidamidopropyl)-12,15,18,21,24-pentahydroxy-25-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-19,26-bis(propan-2-yl)-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1²,²⁷.1⁵,⁸.0⁴,³⁰]Tritriaconta-1,4(30),6,8(33),11,14,17,20,23,27(32),28-undecaen-10-yl](hydroxy)methylidene}amino)-3-(1H-imidazol-5-yl)propanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (-)-Celogentin B is found in Celosia argentea . Based on a literature review very few articles have been published on (2S)-2-({[(10S,13S,16S,19S,22S,25S,26R)-22-[(2R)-butan-2-yl]-13-(3-carbamimidamidopropyl)-12,15,18,21,24-pentahydroxy-25-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-19,26-bis(propan-2-yl)-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1²,²⁷.1⁵,⁸.0⁴,³⁰]Tritriaconta-1,4(30),6,8(33),11,14,17,20,23,27(32),28-undecaen-10-yl](hydroxy)methylidene}amino)-3-(1H-imidazol-5-yl)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216122D          

 77 83  0  0  1  0            999 V2000
    0.3720   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    0.4980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -0.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9083   -2.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2365   -3.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    2.2301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8388    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9926   -1.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -4.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -4.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351   -4.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6508   -4.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  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
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 12 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 28 29  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  6  0  0  0
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 24 57  1  0  0  0  0
  7 57  1  0  0  0  0
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 75 77  1  0  0  0  0
M  END

     RDKit          3D

147153  0  0  0  0  0  0  0  0999 V2000
   10.4482   -2.2760    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   -2.9992    1.9317 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300   -3.5884    2.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301   -3.2504    4.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   -4.5620    2.7368 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -4.3458    1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -3.1852    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -3.0287    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -1.8929    1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4006   -1.7976   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -2.0644   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -3.0356   -1.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -1.4799    0.1514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9638   -0.0361    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.8748   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.3377   -1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.9987   -2.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    1.9577   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    2.5455   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    2.3992   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    1.6882    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    1.1036    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    1.2482   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451    2.9361   -1.1156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2141    3.7992   -2.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1986    3.0832   -3.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418    4.5022   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434    1.8612   -1.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7979    2.0632    0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070    2.2171    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8720    2.1643   -0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9008    2.4386    1.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6757    1.3577    2.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0636    1.0008    3.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9207    1.3445    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9680    0.7297    1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3268    2.4897    1.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556    0.5018   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    0.0908   -2.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -0.4464   -0.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -1.0185    0.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8434   -1.6749    0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3402   -2.2406    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -2.7713   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1318   -3.3871   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -1.8048    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -1.3452    2.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -2.8489    1.1944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -3.0835    0.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2302   -3.0276   -0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4954   -3.6559   -1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -4.0203   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -2.5196    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -2.1343    2.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -2.3278    1.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    1.1801   -1.7552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    0.6403   -2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    0.5907   -2.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    1.0972   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    1.4696   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635    1.0741   -1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191    0.3610   -0.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7142    1.0648   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    1.4857    1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    1.2742   -1.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9807    1.9747   -0.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6818    3.3640   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282216122D          

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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  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  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 42  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 32 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  6  0  0  0
 28 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 24 57  1  0  0  0  0
  7 57  1  0  0  0  0
 20 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 16 65  1  1  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 68 67  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 70 74  2  0  0  0  0
 68 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C(NC4=C3C[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN4C=N1)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C51H70N16O10/c1-7-25(6)40-48(74)64-39(24(4)5)47(73)62-35-18-30-29-11-10-26(38(23(2)3)41(49(75)65-40)66-44(70)32-12-13-37(68)58-32)15-33(29)59-42(30)67-20-28(57-22-67)17-34(45(71)63-36(50(76)77)16-27-19-54-21-56-27)61-43(69)31(60-46(35)72)9-8-14-55-51(52)53/h10-11,15,19-25,31-32,34-36,38-41,59H,7-9,12-14,16-18H2,1-6H3,(H,54,56)(H,58,68)(H,60,72)(H,61,69)(H,62,73)(H,63,71)(H,64,74)(H,65,75)(H,66,70)(H,76,77)(H4,52,53,55)/t25-,31+,32+,34+,35+,36+,38-,39+,40+,41+/m1/s1

> <INCHI_KEY>
JXRNLQXLWVJGAA-OBDGSNHUSA-N

> <FORMULA>
C51H70N16O10

> <MOLECULAR_WEIGHT>
1067.223

> <EXACT_MASS>
1066.546082518

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
110.7140336010553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(10S,13S,16S,19S,22S,25S,26R)-22-[(2R)-butan-2-yl]-13-(3-carbamimidamidopropyl)-12,15,18,21,24-pentaoxo-25-[(2S)-5-oxopyrrolidine-2-amido]-19,26-bis(propan-2-yl)-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1^{2,27}.1^{5,8}.0^{4,30}]tritriaconta-1(29),2(32),4(30),6,8(33),27-hexaen-10-yl]formamido}-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-3.6663981059009534

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.481401870440084

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0079974346575904

> <JCHEM_PKA_STRONGEST_BASIC>
12.32957426392512

> <JCHEM_POLAR_SURFACE_AREA>
394.28999999999996

> <JCHEM_REFRACTIVITY>
295.82190000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(10S,13S,16S,19S,22S,25S,26R)-22-[(2R)-butan-2-yl]-13-(3-carbamimidamidopropyl)-19,26-diisopropyl-12,15,18,21,24-pentaoxo-25-[(2S)-5-oxopyrrolidine-2-amido]-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1^{2,27}.1^{5,8}.0^{4,30}]tritriaconta-1(29),2(32),4(30),6,8(33),27-hexaen-10-yl]formamido}-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.694  -1.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.027  -2.134   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.249  -1.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.212   0.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.060   1.066   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.721   0.238   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.843   2.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.490   2.161   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.507   0.768   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       5.824   0.930   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.145  -0.512   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.057  -1.977   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.556  -1.492   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.452   0.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.012  -3.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.562  -4.468   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.898  -4.721   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.320  -4.169   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.684  -5.459   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.672  -2.820   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.243  -1.209   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.161   0.507   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.624   1.216   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.344   2.035   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.045   3.670   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.145   4.913   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.109   5.910   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.542   5.789   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.156   5.561   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.472   4.638   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.346   5.971   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.433   3.324   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.784   1.676   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.232  -0.142   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.132  -0.454   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.944  -1.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.600  -2.508   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.373  -4.287   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.906  -5.332   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.727  -5.321   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.611  -2.815   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       8.249  -3.082   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.224  -1.890   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.794  -4.522   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      10.280  -4.928   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      10.354  -6.466   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.642  -7.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.914  -7.011   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.950  -5.810   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.965   4.163   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.633   4.126   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.373   2.776   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.032   5.401   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.233   7.465   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.075   8.830   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.990   8.467   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.216   2.488   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.279  -3.424   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.876  -3.181   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.343  -3.769   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      -6.592  -2.667   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      -8.000  -3.448   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      -8.026  -4.987   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      -9.320  -2.655   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0       3.782  -6.399   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.910  -7.879   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0       4.544  -7.938   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       6.039  -8.679   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.465  -8.097   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.682  -9.041   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      10.160  -8.611   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      11.026  -9.884   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      10.082 -11.101   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0       8.633 -10.580   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.827 -10.225   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       7.044 -11.168   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       4.402 -10.807   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   57                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   65                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   58                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   57                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   54                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   50                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36    2   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   44                                                       
CONECT   50   32   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   28   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   24    7                                                       
CONECT   58   20   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   16   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   75                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   74                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   70                                                       
CONECT   75   68   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  166    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-({[(10S,13S,16S,19S,22S,25S,26R)-22-[(2R)-butan-2-yl]-13-(3-carbamimidamidopropyl)-12,15,18,21,24-pentahydroxy-25-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-19,26-bis(propan-2-yl)-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1,.1,.0,]tritriaconta-1,4(30),6,8(33),11,14,17,20,23,27(32),28-undecaen-10-yl](hydroxy)methylidene}amino)-3-(1H-imidazol-5-yl)propanoate	Generator

Chemical Formula

C₅₁H₇₀N₁₆O₁₀

Average Mass

1067.2230 Da

Monoisotopic Mass

1066.54608 Da

IUPAC Name

(2S)-2-{[(10S,13S,16S,19S,22S,25S,26R)-22-[(2R)-butan-2-yl]-13-(3-carbamimidamidopropyl)-12,15,18,21,24-pentaoxo-25-[(2S)-5-oxopyrrolidine-2-amido]-19,26-bis(propan-2-yl)-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1^{2,27}.1^{5,8}.0^{4,30}]tritriaconta-1(29),2(32),4(30),6,8(33),27-hexaen-10-yl]formamido}-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

(2S)-2-{[(10S,13S,16S,19S,22S,25S,26R)-22-[(2R)-butan-2-yl]-13-(3-carbamimidamidopropyl)-19,26-diisopropyl-12,15,18,21,24-pentaoxo-25-[(2S)-5-oxopyrrolidine-2-amido]-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1^{2,27}.1^{5,8}.0^{4,30}]tritriaconta-1(29),2(32),4(30),6,8(33),27-hexaen-10-yl]formamido}-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C(NC4=C3C[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN4C=N1)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O)=C2

InChI Identifier

InChI=1S/C51H70N16O10/c1-7-25(6)40-48(74)64-39(24(4)5)47(73)62-35-18-30-29-11-10-26(38(23(2)3)41(49(75)65-40)66-44(70)32-12-13-37(68)58-32)15-33(29)59-42(30)67-20-28(57-22-67)17-34(45(71)63-36(50(76)77)16-27-19-54-21-56-27)61-43(69)31(60-46(35)72)9-8-14-55-51(52)53/h10-11,15,19-25,31-32,34-36,38-41,59H,7-9,12-14,16-18H2,1-6H3,(H,54,56)(H,58,68)(H,60,72)(H,61,69)(H,62,73)(H,63,71)(H,64,74)(H,65,75)(H,66,70)(H,76,77)(H4,52,53,55)/t25-,31+,32+,34+,35+,36+,38-,39+,40+,41+/m1/s1

InChI Key

JXRNLQXLWVJGAA-OBDGSNHUSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Celosia argentea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Imidazolyl carboxylic acid derivative
Benzenoid
N-substituted imidazole
Heteroaromatic compound
Cyclic carboximidic acid
Pyrroline
Pyrrole
Imidazole
Azole
Lactim
Guanidine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.78	ALOGPS
logP	-3.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	12.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	394.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	295.82 m³·mol⁻¹	ChemAxon
Polarizability	110.71 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	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

162948135

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Celogentin B (NP0068946)

MOL for NP0068946 ((-)-Celogentin B)

3D MOL for NP0068946 ((-)-Celogentin B)

3D SDF for NP0068946 ((-)-Celogentin B)

3D-SDF for NP0068946 ((-)-Celogentin B)

PDB for NP0068946 ((-)-Celogentin B)

3D PDB for NP0068946 ((-)-Celogentin B)

SMILES for NP0068946 ((-)-Celogentin B)

INCHI for NP0068946 ((-)-Celogentin B)

Structure for NP0068946 ((-)-Celogentin B)

3D Structure for NP0068946 ((-)-Celogentin B)