NP-MRD: Showing NP-Card for Farneside A (NP0012073)

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Record Information

Version

2.0

Created at

2021-01-05 21:33:43 UTC

Updated at

2026-02-09 04:01:13 UTC

NP-MRD ID

NP0012073

Natural Product DOI

https://doi.org/10.57994/5860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Farneside A

Provided By

NPAtlas

Description

Farneside A is found in Streptomyces. Farneside A was first documented in 2013 (PMID: 23987585). Based on a literature review very few articles have been published on 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[(2E)-3-methyl-5-[3-methyl-3-(4-methylpent-3-en-1-yl)oxiran-2-yl]pent-2-en-1-yl]oxy}methyl)oxolan-2-yl]-4-hydroxy-1,2,5,6-tetrahydropyrimidin-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117013D          

 71 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 24 65  1  0
 24 66  1  0
 27 67  1  0
 30 68  1  6
 31 69  1  0
 32 70  1  6
 33 71  1  0
M  END


  Mrv1652306242117013D          

 71 73  0  0  0  0            999 V2000
  -10.4124    0.6179    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9973    0.0256    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7228   -0.5641    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1470    0.0971   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7814   -0.3562   -0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1454   -1.1672    0.8633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6875   -1.4207    0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6107   -2.1675   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -1.6472    1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -0.3535    0.7940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7054    0.1253   -0.1217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6874   -0.8623   -0.5761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7378   -0.1226   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    0.5097   -2.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.0080   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.7139   -2.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5126   -0.0731   -2.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -0.6704   -1.6631 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0094    0.3583   -0.7960 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8303   -0.2390    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880    0.7106    0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8944    0.2606    1.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754   -0.8925    0.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1044   -0.8506    1.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5293    0.3553    2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    0.7909    1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796    1.0454    2.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    0.9916    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    1.5836    3.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    1.0498   -1.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9811    2.2030   -1.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    1.2475   -1.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5013    2.5777   -1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2711    1.4409   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7007    1.0388    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0344   -0.2009    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3096   -1.5604    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6913   -0.5519    2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0301    0.1471    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5678    0.6177   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6065   -0.8986   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1284    0.5855   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218   -2.1937    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -0.7480    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294   -2.6113   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -1.4911   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -3.0731   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    0.3732    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    0.7038   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    0.9241    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -1.3070    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -1.7171   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.1025   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    1.6003   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    0.2856   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -0.4798   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    1.1354   -3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.6295   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -1.2150   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -1.3636   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.8926   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    1.6105    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   -1.7612    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -1.1256   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443   -1.7219    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840   -1.0260    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.5682    3.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    0.1754   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434    2.6823   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    0.9912   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    2.6728   -0.5569 H   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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 10  7  1  0  0  0  0
 32 19  1  0  0  0  0
 28 22  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 10 48  1  1  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  1  0  0  0
 21 62  1  1  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 27 67  1  0  0  0  0
 30 68  1  6  0  0  0
 31 69  1  0  0  0  0
 32 70  1  6  0  0  0
 33 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H])N1C(=O)N([H])C(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N2O7/c1-15(2)6-5-11-24(4)18(33-24)8-7-16(3)10-13-31-14-17-20(28)21(29)22(32-17)26-12-9-19(27)25-23(26)30/h6,10,17-18,20-22,28-29H,5,7-9,11-14H2,1-4H3,(H,25,27,30)/b16-10+/t17-,18+,20-,21-,22-,24+/m1/s1

> <INCHI_KEY>
PMYKSEMADATAMV-AOUILNQWSA-N

> <FORMULA>
C24H38N2O7

> <MOLECULAR_WEIGHT>
466.575

> <EXACT_MASS>
466.267901572

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.91336788523272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[(2E)-3-methyl-5-[(2S,3S)-3-methyl-3-(4-methylpent-3-en-1-yl)oxiran-2-yl]pent-2-en-1-yl]oxy}methyl)oxolan-2-yl]-1,3-diazinane-2,4-dione

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.6498607619999992

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.684480794300125

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.585489838871622

> <JCHEM_PKA_STRONGEST_BASIC>
-3.663507827980201

> <JCHEM_POLAR_SURFACE_AREA>
120.86000000000001

> <JCHEM_REFRACTIVITY>
122.57689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[(2E)-3-methyl-5-[(2S,3S)-3-methyl-3-(4-methylpent-3-en-1-yl)oxiran-2-yl]pent-2-en-1-yl]oxy}methyl)oxolan-2-yl]-1,3-diazinane-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
  -10.4124    0.6179    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9973    0.0256    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7228   -0.5641    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1470    0.0971   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7814   -0.3562   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -1.1672    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -1.4207    0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6107   -2.1675   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -1.6472    1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -0.3535    0.7940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7054    0.1253   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -0.8623   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -0.1226   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    0.5097   -2.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.0080   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.7139   -2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.0731   -2.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -0.6704   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    0.3583   -0.7960 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8303   -0.2390    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880    0.7106    0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8944    0.2606    1.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754   -0.8925    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1044   -0.8506    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293    0.3553    2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    0.7909    1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796    1.0454    2.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    0.9916    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    1.5836    3.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    1.0498   -1.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9811    2.2030   -1.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    1.2475   -1.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5013    2.5777   -1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2711    1.4409   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7007    1.0388    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0344   -0.2009    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6913   -0.5519    2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5678    0.6177   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6065   -0.8986   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1284    0.5855   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218   -2.1937    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -0.7480    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294   -2.6113   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -1.4911   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -3.0731   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1484    0.7038   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    0.9241    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -1.3070    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -1.7171   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.1025   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    1.6003   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    0.2856   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -0.4798   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    1.1354   -3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.6295   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -1.2150   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -1.3636   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.8926   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    1.6105    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   -1.7612    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -1.1256   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443   -1.7219    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840   -1.0260    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.5682    3.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    0.1754   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434    2.6823   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    0.9912   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    2.6728   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 10  7  1  0
 32 19  1  0
 28 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
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  6 43  1  0
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  8 45  1  0
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 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 27 67  1  0
 30 68  1  6
 31 69  1  0
 32 70  1  6
 33 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0     -10.412   0.618   0.675  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.997   0.026   0.877  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.723  -0.564   2.201  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.147   0.097  -0.090  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.781  -0.356  -0.204  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.145  -1.167   0.863  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.688  -1.421   0.377  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.611  -2.167  -0.903  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.715  -1.647   1.318  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.762  -0.354   0.794  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.705   0.125  -0.122  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.687  -0.862  -0.576  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.738  -0.123  -1.472  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.308   0.510  -2.691  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.554  -0.008  -1.237  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.504   0.714  -2.103  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.513  -0.073  -2.598  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.317  -0.670  -1.663  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.009   0.358  -0.796  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.830  -0.239   0.156  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.788   0.711   0.393  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.894   0.261   1.212  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.675  -0.893   0.892  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.104  -0.851   1.307  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.529   0.355   2.021  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.729   0.791   1.935  0.00  0.00           O+0
HETATM   27  N   UNK     0       8.580   1.045   2.822  0.00  0.00           N+0
HETATM   28  C   UNK     0       7.224   0.992   2.398  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.314   1.584   3.061  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.232   1.050  -1.037  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.981   2.203  -1.075  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.841   1.248  -1.660  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.501   2.578  -1.409  0.00  0.00           O+0
HETATM   34  H   UNK     0     -10.271   1.441  -0.044  0.00  0.00           H+0
HETATM   35  H   UNK     0     -10.701   1.039   1.646  0.00  0.00           H+0
HETATM   36  H   UNK     0     -11.034  -0.201   0.307  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.310  -1.560   2.222  0.00  0.00           H+0
HETATM   38  H   UNK     0      -9.691  -0.552   2.806  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.030   0.147   2.740  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.568   0.618  -1.023  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.606  -0.899  -1.202  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.128   0.586  -0.403  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.622  -2.194   0.903  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.117  -0.748   1.869  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.629  -2.611  -1.120  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.402  -1.491  -1.726  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.957  -3.073  -0.848  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.125   0.373   1.575  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.148   0.704  -0.978  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.127   0.924   0.440  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.106  -1.307   0.260  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.098  -1.717  -1.143  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.703   0.103  -3.551  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.162   1.600  -2.709  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.381   0.286  -2.819  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.952  -0.480  -0.338  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.966   1.135  -3.002  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.870   1.630  -1.564  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.117  -1.215  -2.206  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.689  -1.364  -1.046  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.217   0.893  -0.226  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.318   1.611   0.831  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.169  -1.761   1.409  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.602  -1.126  -0.190  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.344  -1.722   1.986  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.784  -1.026   0.422  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.887   1.568   3.687  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.732   0.175  -1.473  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.743   2.682  -1.911  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.835   0.991  -2.726  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.992   2.673  -0.557  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    2    5   40                                                  
CONECT    5    4    6   41   42                                             
CONECT    6    5    7   43   44                                             
CONECT    7    6    8    9   10                                             
CONECT    8    7   45   46   47                                             
CONECT    9    7   10                                                       
CONECT   10    9   11    7   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   53   54   55                                             
CONECT   15   13   16   56                                                  
CONECT   16   15   17   57   58                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   59   60                                             
CONECT   19   18   20   32   61                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   30   62                                             
CONECT   22   21   23   28                                                  
CONECT   23   22   24   63   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   67                                                  
CONECT   28   27   29   22                                                  
CONECT   29   28                                                            
CONECT   30   21   31   32   68                                             
CONECT   31   30   69                                                       
CONECT   32   30   33   19   70                                             
CONECT   33   32   71                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   27                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
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   -8.9973    0.0256    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7228   -0.5641    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1470    0.0971   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7814   -0.3562   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -1.1672    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -1.4207    0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6107   -2.1675   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -1.6472    1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -0.3535    0.7940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7054    0.1253   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -0.8623   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -0.1226   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    0.5097   -2.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.0080   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.7139   -2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.0731   -2.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -0.6704   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8303   -0.2390    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880    0.7106    0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8944    0.2606    1.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754   -0.8925    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1044   -0.8506    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293    0.3553    2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    0.7909    1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796    1.0454    2.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    0.9916    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    1.5836    3.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    1.0498   -1.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9811    2.2030   -1.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    1.2475   -1.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5013    2.5777   -1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2711    1.4409   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7007    1.0388    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0344   -0.2009    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3096   -1.5604    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6913   -0.5519    2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0301    0.1471    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5678    0.6177   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6065   -0.8986   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1284    0.5855   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218   -2.1937    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -0.7480    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294   -2.6113   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -1.4911   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -3.0731   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    0.3732    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    0.7038   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    0.9241    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -1.3070    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -1.7171   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.1025   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    1.6003   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    0.2856   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -0.4798   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    1.1354   -3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.6295   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -1.2150   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -1.3636   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.8926   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    1.6105    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   -1.7612    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -1.1256   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443   -1.7219    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840   -1.0260    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.5682    3.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    0.1754   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434    2.6823   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    0.9912   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    2.6728   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈N₂O₇

Average Mass

466.5750 Da

Monoisotopic Mass

466.26790 Da

IUPAC Name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[(2E)-3-methyl-5-[(2S,3S)-3-methyl-3-(4-methylpent-3-en-1-yl)oxiran-2-yl]pent-2-en-1-yl]oxy}methyl)oxolan-2-yl]-1,3-diazinane-2,4-dione

Traditional Name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[(2E)-3-methyl-5-[(2S,3S)-3-methyl-3-(4-methylpent-3-en-1-yl)oxiran-2-yl]pent-2-en-1-yl]oxy}methyl)oxolan-2-yl]-1,3-diazinane-2,4-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC1(C)OC1CC\C(C)=C\COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O

InChI Identifier

InChI=1S/C24H38N2O7/c1-15(2)6-5-11-24(4)18(33-24)8-7-16(3)10-13-31-14-17-20(28)21(29)22(32-17)26-12-9-19(27)25-23(26)30/h6,10,17-18,20-22,28-29H,5,7-9,11-14H2,1-4H3,(H,25,27,30)/b16-10+/t17-,18?,20-,21-,22-,24?/m1/s1

InChI Key

PMYKSEMADATAMV-AOUILNQWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	23987585
Streptomyces CNT-372		Not Available

Chemical Taxonomy

Classification

Not classified

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	1.76	ALOGPS
logP	1.65	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.86 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	122.58 m³·mol⁻¹	ChemAxon
Polarizability	51.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000059

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583103

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zafrir Ilan E, Torres MR, Prudhomme J, Le Roch K, Jensen PR, Fenical W: Farnesides A and B, sesquiterpenoid nucleoside ethers from a marine-derived Streptomyces sp., strain CNT-372 from Fiji. J Nat Prod. 2013 Sep 27;76(9):1815-8. doi: 10.1021/np400351t. Epub 2013 Aug 29. [PubMed:23987585 ]
DOI: 10.1021/np400351t
PMID: 23987585

Showing NP-Card for Farneside A (NP0012073)

MOL for NP0012073 (Farneside A)

3D MOL for NP0012073 (Farneside A)

3D SDF for NP0012073 (Farneside A)

3D-SDF for NP0012073 (Farneside A)

PDB for NP0012073 (Farneside A)

3D PDB for NP0012073 (Farneside A)

SMILES for NP0012073 (Farneside A)

INCHI for NP0012073 (Farneside A)

Structure for NP0012073 (Farneside A)

3D Structure for NP0012073 (Farneside A)