NP-MRD: Showing NP-Card for (1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate (NP0232070)

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Record Information

Version

2.0

Created at

2022-09-06 13:10:58 UTC

Updated at

2022-09-06 13:10:58 UTC

NP-MRD ID

NP0232070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate

Description

Milbemycin alpha21, also known as milbemycin α21, belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. (1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on Milbemycin alpha21.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062215102D          

 46 50  0  0  1  0            999 V2000
    2.9502    7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    5.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    5.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    5.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2158    2.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
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 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  6  0  0  0
 31 34  1  0  0  0  0
 28 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  1  0  0  0
 17 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
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 42 45  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 15 46  1  0  0  0  0
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
    8.1345    4.8028    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4842    2.2619   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2151   -4.7958    0.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5131   -6.2677    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -3.9739   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -3.9386   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -4.0787   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -3.3042   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -3.6304    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -2.8883   -0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.9204   -1.1868 C   0  0  2  0  0  0  0  0  0  0  0  0
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 43 93  1  0
 42 91  1  6
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  1
 41 88  1  0
 41 89  1  0
 41 90  1  0
 46 97  1  0
 46 98  1  0
 15 58  1  6
 16 59  1  0
 16 60  1  0
 17 61  1  6
 18 62  1  0
 18 63  1  0
 19 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  1
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  6
 32 80  1  6
 33 81  1  0
  8 54  1  0
  8 55  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
  2 50  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 10 56  1  0
 11 57  1  1
 35 82  1  0
M  END


  Mrv1652309062215102D          

 46 50  0  0  1  0            999 V2000
    2.9502    7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    5.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    5.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    5.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  6  0  0  0
 31 34  1  0  0  0  0
 28 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  1  0  0  0
 17 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 15 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(COC(=O)C(\C)=C\C)=C[C@@H](C(=O)O1)[C@]34O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O9/c1-7-24(5)34(39)43-20-26-17-30-35(40)44-29-18-28(45-36(19-29)15-14-25(6)31(8-2)46-36)13-12-23(4)16-22(3)10-9-11-27-21-42-33(32(26)38)37(27,30)41/h7,9-12,17,22,25,28-33,38,41H,8,13-16,18-21H2,1-6H3/b10-9+,23-12+,24-7+,27-11+/t22-,25-,28+,29-,30-,31+,32+,33+,36+,37+/m0/s1

> <INCHI_KEY>
IJSHHYUXUBYWCI-QXIPKCAKSA-N

> <FORMULA>
C37H52O9

> <MOLECULAR_WEIGHT>
640.814

> <EXACT_MASS>
640.361133254

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.190428370689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
5.461549803999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.601630109941475

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.54470975242321

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4809356672224085

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
177.20080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.507  13.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.815  12.552   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.764  11.012   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.406  10.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.072  10.199   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.430  10.925   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.021   8.660   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.156   3.687   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.803   0.851   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.592  -0.675   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.161   1.216   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31    9   33                                                  
CONECT   33   32                                                            
CONECT   34   31   28   11   35                                             
CONECT   35   34                                                            
CONECT   36   17   37                                                       
CONECT   37   36   38   45   46                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   37                                                       
CONECT   46   37   15                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
Milbemycin a21	Generator
Milbemycin α21	Generator

Chemical Formula

C₃₇H₅₂O₉

Average Mass

640.8140 Da

Monoisotopic Mass

640.36113 Da

IUPAC Name

[(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl (2E)-2-methylbut-2-enoate

Traditional Name

(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(COC(=O)C(\C)=C\C)=C[C@@H](C(=O)O1)[C@]34O)O2

InChI Identifier

InChI=1S/C37H52O9/c1-7-24(5)34(39)43-20-26-17-30-35(40)44-29-18-28(45-36(19-29)15-14-25(6)31(8-2)46-36)13-12-23(4)16-22(3)10-9-11-27-21-42-33(32(26)38)37(27,30)41/h7,9-12,17,22,25,28-33,38,41H,8,13-16,18-21H2,1-6H3/b10-9+,23-12+,24-7+,27-11+/t22-,25-,28+,29-,30-,31+,32+,33+,36+,37+/m0/s1

InChI Key

IJSHHYUXUBYWCI-QXIPKCAKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Milbemycins

Direct Parent

Milbemycins

Alternative Parents

Substituents

Milbemycin
Ketal
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Oxolane
Carboxylic acid ester
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
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
logP	5.46	ChemAxon
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.2 m³·mol⁻¹	ChemAxon
Polarizability	71.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8874669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10699328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate (NP0232070)

MOL for NP0232070 ((1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate)

3D MOL for NP0232070 ((1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate)

3D SDF for NP0232070 ((1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0232070 ((1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate)

PDB for NP0232070 ((1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate)

3D PDB for NP0232070 ((1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate)

SMILES for NP0232070 ((1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate)

INCHI for NP0232070 ((1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate)

Structure for NP0232070 ((1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate)

3D Structure for NP0232070 ((1'r,2r,4's,5s,6r,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-ethyl-21',24'-dihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl (2e)-2-methylbut-2-enoate)