NP-MRD: Showing NP-Card for (1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone (NP0161874)

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Record Information

Version

2.0

Created at

2022-09-02 20:09:53 UTC

Updated at

2022-09-02 20:09:53 UTC

NP-MRD ID

NP0161874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone

Description

Antascomicin B belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Based on a literature review very few articles have been published on Antascomicin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222092D          

 48 51  0  0  1  0            999 V2000
    8.9515    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922    2.9704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2409    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488    3.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    4.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4427    2.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2757    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8311    1.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4557    1.7174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0931    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    1.0699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0859    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7293   -0.1624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1807   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    0.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9214    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728   -0.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0812    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    1.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2384    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    2.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2685    3.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8171    4.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.4219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6828    5.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4235    6.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    5.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0393    6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500    5.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5579    4.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3357    2.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
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 13 14  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  1  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
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    1.5219    3.3497   -0.4527 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6931    4.2356   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    4.4825   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2018   -1.0870    2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 45 38  1  0
 33 34  1  0
 20 13  1  0
 30 25  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 35 85  1  1
 37 89  1  0
 37 90  1  0
 38 91  1  6
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  1
 42 97  1  0
 43 98  1  6
 44 99  1  0
 45100  1  1
 46101  1  0
 34 84  1  6
 47102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
  2 52  1  6
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  8 60  1  0
 11 61  1  6
 12 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  6
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  1
 17 71  1  0
 17 72  1  0
 17 73  1  0
 19 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  1
M  END


  Mrv1652309022222092D          

 48 51  0  0  1  0            999 V2000
    8.9515    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922    2.9704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2409    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488    3.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    4.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4427    2.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2757    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8311    1.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4557    1.7174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0931    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    1.0699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0859    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7293   -0.1624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1807   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    0.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9214    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728   -0.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    1.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2384    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    2.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2685    3.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8171    4.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.4219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3934    4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    5.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    5.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4235    6.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    5.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0393    6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500    5.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5579    4.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3357    2.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 13 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  1  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@@H]1CC[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@H](C)\C=C\CC\C=C\C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H57NO10/c1-22-11-7-5-6-8-13-28(39)25(4)31-19-15-24(3)37(46,48-31)34(43)35(44)38-20-10-9-12-27(38)36(45)47-30(18-14-22)23(2)21-26-16-17-29(40)33(42)32(26)41/h7-8,11,13,22-27,29-33,40-42,46H,5-6,9-10,12,14-21H2,1-4H3/b11-7+,13-8+/t22-,23-,24-,25+,26+,27+,29-,30+,31+,32+,33+,37-/m1/s1

> <INCHI_KEY>
PSAJCYLXNSDJCJ-NXQCLTBJSA-N

> <FORMULA>
C37H57NO10

> <MOLECULAR_WEIGHT>
675.86

> <EXACT_MASS>
675.398247039

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.62096228746914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-hydroxy-15,23,27-trimethyl-12-[(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
5.294725618666667

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.10055016496116

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963163108903721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0489499044174457

> <JCHEM_POLAR_SURFACE_AREA>
170.89999999999998

> <JCHEM_REFRACTIVITY>
180.6781000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-hydroxy-15,23,27-trimethyl-12-[(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      16.709   4.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.225   5.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.250   6.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.758   6.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.782   7.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.290   7.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.888   5.646   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.226   4.883   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.915   3.375   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      23.951   2.237   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      21.384   3.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.707   4.589   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.210   1.997   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.694   0.535   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.669  -0.615   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.161  -0.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.137  -1.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.677   1.159   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.653   0.009   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.702   2.309   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.169   1.471   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.685   2.933   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.145   0.321   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.629  -1.141   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      13.637   0.632   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      12.613  -0.518   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.105  -0.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.621   1.256   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.352   1.822   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.153   2.094   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.645   2.406   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.140   2.078   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.161   3.868   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.185   5.018   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.701   6.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.725   7.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.193   6.792   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.709   8.254   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.201   8.566   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.717  10.028   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.741  11.178   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.257  12.640   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.249  10.866   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.273  12.016   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.733   9.404   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.241   9.092   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.693   4.707   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.717   5.857   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   47                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   38   46                                                  
CONECT   46   45                                                            
CONECT   47   34   48                                                       
CONECT   48   47    2                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₇NO₁₀

Average Mass

675.8600 Da

Monoisotopic Mass

675.39825 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@@H]1CC[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@H](C)\C=C\CC\C=C\C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1

InChI Identifier

InChI=1S/C37H57NO10/c1-22-11-7-5-6-8-13-28(39)25(4)31-19-15-24(3)37(46,48-31)34(43)35(44)38-20-10-9-12-27(38)36(45)47-30(18-14-22)23(2)21-26-16-17-29(40)33(42)32(26)41/h7-8,11,13,22-27,29-33,40-42,46H,5-6,9-10,12,14-21H2,1-4H3/b11-7+,13-8+/t22-,23-,24-,25+,26+,27+,29-,30+,31+,32+,33+,37-/m1/s1

InChI Key

PSAJCYLXNSDJCJ-NXQCLTBJSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolide
Alpha-amino acid or derivatives
Cyclohexanol
Cyclitol or derivatives
Oxane
Piperidine
Cyclic alcohol
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Hemiacetal
Ketone
Lactam
Lactone
Cyclic ketone
Secondary alcohol
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

9402752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11227700

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone (NP0161874)

MOL for NP0161874 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D MOL for NP0161874 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D SDF for NP0161874 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D-SDF for NP0161874 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

PDB for NP0161874 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D PDB for NP0161874 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

SMILES for NP0161874 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

INCHI for NP0161874 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

Structure for NP0161874 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D Structure for NP0161874 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-1-hydroxy-15,23,27-trimethyl-12-[(2r)-1-[(1s,2s,3s,4r)-2,3,4-trihydroxycyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)