NP-MRD: Showing NP-Card for (3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione (NP0220271)

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Record Information

Version

2.0

Created at

2022-09-05 21:32:06 UTC

Updated at

2022-09-05 21:32:06 UTC

NP-MRD ID

NP0220271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione

Description

(3S,6S,12S,15S,21S,24S,27S)-24-benzyl-21-[(2S)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]Triaconta-4,13,22,25-tetraene-2,11,20-trione 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. Based on a literature review very few articles have been published on (3S,6S,12S,15S,21S,24S,27S)-24-benzyl-21-[(2S)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]Triaconta-4,13,22,25-tetraene-2,11,20-trione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223322D          

 60 65  0  0  1  0            999 V2000
    1.2373    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.9231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1058    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    1.6972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6765    1.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.1485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3559    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    1.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    1.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    2.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4675    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584    3.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    3.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    3.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    4.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3135    5.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    5.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070    4.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273    4.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    6.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    5.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8502    6.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    6.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262    5.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    5.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    6.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    5.5451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3081    5.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    6.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    8.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    9.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    8.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    7.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    4.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    5.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    3.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2928    3.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    3.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.9471    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  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  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  4  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54 58  1  1  0  0  0
 58 59  1  0  0  0  0
  5 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END


  Mrv1652309052223322D          

 60 65  0  0  1  0            999 V2000
    1.2373    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.9231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1058    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    1.6972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6765    1.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.1485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3559    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    1.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    1.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    2.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4675    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584    3.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    3.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    3.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    4.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3135    5.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    5.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070    4.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273    4.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    6.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    5.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8502    6.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    6.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262    5.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    5.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    6.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    5.5451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3081    5.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    6.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    8.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    9.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    8.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    7.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    4.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    5.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    3.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2928    3.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    3.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.9471    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  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
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 22 23  1  0  0  0  0
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 46 47  2  0  0  0  0
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 55 56  1  0  0  0  0
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 58 59  1  0  0  0  0
  5 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0220271

> <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](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H61N7O8/c1-5-28(4)38-45(60)52-23-11-16-37(52)42(57)48-34(26-30-17-19-31(53)20-18-30)44(59)51-22-10-15-36(51)41(56)47-33(24-27(2)3)43(58)50-21-9-14-35(50)40(55)46-32(39(54)49-38)25-29-12-7-6-8-13-29/h6-8,12-13,17-20,27-28,32-38,53H,5,9-11,14-16,21-26H2,1-4H3,(H,46,55)(H,47,56)(H,48,57)(H,49,54)/t28-,32-,33-,34-,35-,36-,37-,38-/m0/s1

> <INCHI_KEY>
ANSCENNXWQFDJG-KOOVRBLHSA-N

> <FORMULA>
C45H61N7O8

> <MOLECULAR_WEIGHT>
828.024

> <EXACT_MASS>
827.458161952

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
88.53847691778748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,12S,15S,21S,24S,27S)-24-benzyl-21-[(2S)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0^{6,10}.0^{15,19}]triaconta-4,13,22,25-tetraene-2,11,20-trione

> <JCHEM_LOGP>
5.936041716000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.152717575127839

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6012862978677536

> <JCHEM_PKA_STRONGEST_BASIC>
1.7178316536854104

> <JCHEM_POLAR_SURFACE_AREA>
211.52

> <JCHEM_REFRACTIVITY>
224.725

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12S,15S,21S,24S,27S)-24-benzyl-21-[(2S)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0^{6,10}.0^{15,19}]triaconta-4,13,22,25-tetraene-2,11,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310   2.646   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.295   1.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.812   1.723   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.797   0.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.345   3.168   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.863   3.429   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.660   2.112   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.918   0.762   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.200   2.144   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.998   0.826   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.255  -0.523   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.053  -1.840   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.311  -3.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.771  -3.222   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.974  -1.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.716  -0.555   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.942   3.493   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      11.469   3.295   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.062   1.874   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.404   4.519   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.939   4.643   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.296   6.141   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.295   6.642   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      11.812   5.941   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      12.919   7.011   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.458   7.066   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.545   8.505   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.652   9.576   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.133   9.153   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.239  10.224   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.506   7.659   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      11.064   8.929   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.917  10.462   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.171  11.355   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.516  11.101   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.054  12.570   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.514  12.584   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.326  11.438   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       8.262  10.207   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.972  11.048   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.576  12.536   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.599  10.351   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.309  11.192   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.392  12.730   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.101  13.570   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.185  15.108   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.558  15.805   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.641  17.343   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.848  14.964   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.765  13.426   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       5.516   8.813   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       4.054   8.329   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.903   9.353   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.742   6.821   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.413   6.043   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.742   4.538   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.960   4.688   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       4.893   5.797   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       4.360   4.352   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.997   3.634   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   59                                                  
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   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44                                                       
CONECT   51   42   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   54   59                                                  
CONECT   59   58    5   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₁N₇O₈

Average Mass

828.0240 Da

Monoisotopic Mass

827.45816 Da

IUPAC Name

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](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C45H61N7O8/c1-5-28(4)38-45(60)52-23-11-16-37(52)42(57)48-34(26-30-17-19-31(53)20-18-30)44(59)51-22-10-15-36(51)41(56)47-33(24-27(2)3)43(58)50-21-9-14-35(50)40(55)46-32(39(54)49-38)25-29-12-7-6-8-13-29/h6-8,12-13,17-20,27-28,32-38,53H,5,9-11,14-16,21-26H2,1-4H3,(H,46,55)(H,47,56)(H,48,57)(H,49,54)/t28-,32-,33-,34-,35-,36-,37-,38-/m0/s1

InChI Key

ANSCENNXWQFDJG-KOOVRBLHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen 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	5.94	ChemAxon
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	211.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	224.72 m³·mol⁻¹	ChemAxon
Polarizability	88.54 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

29213715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23584399

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,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione (NP0220271)

MOL for NP0220271 ((3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

3D MOL for NP0220271 ((3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

3D SDF for NP0220271 ((3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

3D-SDF for NP0220271 ((3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

PDB for NP0220271 ((3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

3D PDB for NP0220271 ((3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

SMILES for NP0220271 ((3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

INCHI for NP0220271 ((3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

Structure for NP0220271 ((3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

3D Structure for NP0220271 ((3s,6s,12s,15s,21s,24s,27s)-24-benzyl-21-[(2s)-butan-2-yl]-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)