NP-MRD: Showing NP-Card for (1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one (NP0330762)

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Record Information

Version

2.0

Created at

2022-09-12 16:25:42 UTC

Updated at

2022-09-12 16:25:42 UTC

NP-MRD ID

NP0330762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one

Description

Millingtonine belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. (1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one is found in Millingtonia hortensis. (1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one was first documented in 2012 (PMID: 22260734). Based on a literature review very few articles have been published on Millingtonine (PMID: 27249628).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218252D          

 47 52  0  0  1  0            999 V2000
   -0.4136   -0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1229    1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    3.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    3.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0594    4.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    5.0647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5277    5.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    6.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    4.7943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0866    5.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    3.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3978    3.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.4443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1501    2.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2485    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465    4.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    4.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0631    4.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817    4.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3797    5.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983    5.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0250    2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857    3.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3878    2.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525    2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
 29 44  1  0  0  0  0
 44 45  2  0  0  0  0
 26 45  1  0  0  0  0
 22 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  6  0  0  0
  2 47  1  0  0  0  0
M  END

     RDKit          3D

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   -0.9281    0.9302   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 66  1  1
 46 90  1  6
 47 91  1  0
 47 92  1  0
  3 48  1  0
  4 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  9 54  1  1
 11 55  1  1
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  6
 15 60  1  0
 16 61  1  1
 17 62  1  0
 18 63  1  6
 19 64  1  0
 21 65  1  1
 42 86  1  6
 43 87  1  0
 40 84  1  6
 41 85  1  0
 38 82  1  1
 39 83  1  0
M  END


  Mrv1652309122218252D          

 47 52  0  0  1  0            999 V2000
   -0.4136   -0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1229    1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    3.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    3.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0594    4.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    5.0647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5277    5.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    6.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    4.7943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0866    5.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    3.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3978    3.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.4443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1501    2.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299    3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465    4.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    4.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0631    4.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817    4.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3797    5.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983    5.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2024    3.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0210    3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7044    3.1934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0250    2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857    3.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3878    2.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525    2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
 29 44  1  0  0  0  0
 44 45  2  0  0  0  0
 26 45  1  0  0  0  0
 22 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  6  0  0  0
  2 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OCCC2=CC=C(C=C2)N2CC[C@H]3[C@@H]4CC(=O)C=C[C@]4(CCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H45NO14/c34-14-21-23(37)25(39)27(41)30(45-21)43-11-7-16-1-3-17(4-2-16)33-10-6-19-20-13-18(36)5-8-32(20,47-29(19)33)9-12-44-31-28(42)26(40)24(38)22(15-35)46-31/h1-5,8,19-31,34-35,37-42H,6-7,9-15H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1

> <INCHI_KEY>
QCBWMDCBFUJLKV-ZVCRVKPZSA-N

> <FORMULA>
C32H45NO14

> <MOLECULAR_WEIGHT>
667.705

> <EXACT_MASS>
667.284005133

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.11389960979194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6R,8S)-8-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0^{2,6}]dodec-9-en-11-one

> <JCHEM_LOGP>
-1.9242282666666681

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431021476935722

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90994880405956

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105991946

> <JCHEM_POLAR_SURFACE_AREA>
228.29999999999995

> <JCHEM_REFRACTIVITY>
161.8426

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R,8S)-8-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0^{2,6}]dodec-9-en-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.772  -1.478   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.281  -0.354   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.166   1.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.887   2.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.387   1.894   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.096   3.406   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.261   4.414   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.970   5.926   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.135   6.934   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.844   8.446   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.009   9.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.718  10.966   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.883  11.974   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.464   8.949   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.628   9.957   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.754   7.437   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.209   6.932   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.590   6.429   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.880   4.917   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.650   2.774   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.878   1.845   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.373   0.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.601  -0.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.864   0.341   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.417   1.814   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.347   3.042   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.749   4.461   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.678   5.689   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.206   5.498   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.136   6.726   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.664   6.534   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.593   7.762   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.122   7.571   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.051   8.799   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.579   8.608   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.509   9.836   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      19.037   9.644   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.178   7.189   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.706   6.998   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.248   5.961   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.847   4.542   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.720   6.152   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.790   4.924   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.805   4.079   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.875   2.851   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.833   0.420   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.781  -0.704   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20   46                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44   29   45                                                       
CONECT   45   44   26                                                       
CONECT   46   22    5   47                                                  
CONECT   47   46    2                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₅NO₁₄

Average Mass

667.7050 Da

Monoisotopic Mass

667.28401 Da

IUPAC Name

(1S,2S,6R,8S)-8-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0^{2,6}]dodec-9-en-11-one

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OCCC2=CC=C(C=C2)N2CC[C@H]3[C@@H]4CC(=O)C=C[C@]4(CCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C32H45NO14/c34-14-21-23(37)25(39)27(41)30(45-21)43-11-7-16-1-3-17(4-2-16)33-10-6-19-20-13-18(36)5-8-32(20,47-29(19)33)9-12-44-31-28(42)26(40)24(38)22(15-35)46-31/h1-5,8,19-31,34-35,37-42H,6-7,9-15H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1

InChI Key

QCBWMDCBFUJLKV-ZVCRVKPZSA-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
Millingtonia hortensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

Glycosyl compound
O-glycosyl compound
1-phenylpyrrolidine
Aniline or substituted anilines
Dialkylarylamine
Cyclohexenone
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Oxolane
Pyrrole
Ketone
Cyclic ketone
Secondary alcohol
Polyol
Azacycle
Oxacycle
Acetal
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Alcohol
Aldehyde
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	-1.9	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	228.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.84 m³·mol⁻¹	ChemAxon
Polarizability	67.11 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

26325192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57327193

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Brown PD, Lawrence AL: Total Synthesis of Millingtonine. Angew Chem Int Ed Engl. 2016 Jul 11;55(29):8421-5. doi: 10.1002/anie.201602869. Epub 2016 Jun 1. [PubMed:27249628 ]
Wegner J, Ley SV, Kirschning A, Hansen AL, Garcia JM, Baxendale IR: A total synthesis of millingtonine A. Org Lett. 2012 Feb 3;14(3):696-9. doi: 10.1021/ol203158p. Epub 2012 Jan 19. [PubMed:22260734 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one (NP0330762)

MOL for NP0330762 ((1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

3D MOL for NP0330762 ((1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

3D SDF for NP0330762 ((1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

3D-SDF for NP0330762 ((1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

PDB for NP0330762 ((1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

3D PDB for NP0330762 ((1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

SMILES for NP0330762 ((1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

INCHI for NP0330762 ((1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

Structure for NP0330762 ((1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

3D Structure for NP0330762 ((1s,2s,6r,8s)-8-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)