NP-MRD: Showing NP-Card for FR182877 (NP0003255)

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Record Information

Version

1.0

Created at

2020-12-09 00:32:24 UTC

Updated at

2021-07-15 16:45:55 UTC

NP-MRD ID

NP0003255

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FR182877

Provided By

NPAtlas

Description

(1R,2S,4S,7S,8S,9S,10R,11S,12S,13R,17R,18S)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.0²,¹³.0⁴,¹².0⁷,¹¹.0¹⁴,¹⁹]Docosa-5,14(19)-dien-15-one belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. FR182877 is found in Streptomyces and Streptomyces sp. No.9885. It was first documented in 2000 (PMID: 10805571). Based on a literature review very few articles have been published on (1R,2S,4S,7S,8S,9S,10R,11S,12S,13R,17R,18S)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.0²,¹³.0⁴,¹².0⁷,¹¹.0¹⁴,¹⁹]Docosa-5,14(19)-dien-15-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 61 66  0  0  0  0            999 V2000
   -2.0783   -3.6517   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -2.3260   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -1.5612   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209   -0.2622    0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1351    0.7671   -0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9749    0.7882   -1.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    2.0563    0.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2289    2.3391    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.7256    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1958    2.6850   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.3719   -0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7107   -0.4106    0.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0055   -1.8942    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2680   -2.6058   -0.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1911   -1.6465   -0.7173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3313   -0.3792   -0.8767 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3036    0.7242   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.7473    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -0.4781    1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.3625    0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0582   -2.5211    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -0.5407   -0.7569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1124    0.6016   -0.1927 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6122    1.9976   -0.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8711    2.4240   -1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.6172   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.6421   -2.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.0284    0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0777    2.0810    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -3.6142   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -4.0201   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -4.4471   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -1.9105   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.3687    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877    0.6714   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    1.6623   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    2.8867   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    1.7890    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832    1.9574    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    3.4225    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.7474    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    3.0173   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    0.4682   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.0504    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -2.1163    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -3.4150   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5353   -1.9078   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.3108   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4010    0.3429    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0986    1.1154    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    2.7672    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    2.4847    2.1656 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 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  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13  2  1  0  0  0  0
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 11  4  1  0  0  0  0
 16 12  1  0  0  0  0
 26 17  1  0  0  0  0
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  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
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 28 58  1  6  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END

     RDKit          3D

 61 66  0  0  0  0  0  0  0  0999 V2000
   -2.0783   -3.6517   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -2.3260   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2209   -0.2622    0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1351    0.7671   -0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9749    0.7882   -1.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    2.0563    0.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2289    2.3391    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.7256    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1958    2.6850   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.3719   -0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7107   -0.4106    0.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0055   -1.8942    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1110    2.4847    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 58  1  6
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M  END


  Mrv1652306242117463D          

 61 66  0  0  0  0            999 V2000
   -2.0783   -3.6517   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -2.3260   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -1.5612   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209   -0.2622    0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1351    0.7671   -0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9749    0.7882   -1.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    2.0563    0.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2289    2.3391    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.7256    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1958    2.6850   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.3719   -0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7107   -0.4106    0.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0055   -1.8942    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2680   -2.6058   -0.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1911   -1.6465   -0.7173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3313   -0.3792   -0.8767 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3036    0.7242   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.7473    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -0.4781    1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.3625    0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0582   -2.5211    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -0.5407   -0.7569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1124    0.6016   -0.1927 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6122    1.9976   -0.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8711    2.4240   -1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.6172   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.6421   -2.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.0284    0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0777    2.0810    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7429    1.7890    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832    1.9574    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    3.4225    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.7474    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    3.0173   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    0.4682   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.0504    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -2.1163    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -3.4150   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -3.1445    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -1.9078   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.3108   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -3.4938    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -2.4622    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -2.5812    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -1.3266   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -0.4290   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    0.6606   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.3429    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    2.7299    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    2.9185    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    1.1154    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    2.7672    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    2.4847    2.1656 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 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  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13  2  1  0  0  0  0
 20 15  1  0  0  0  0
 11  4  1  0  0  0  0
 16 12  1  0  0  0  0
 26 17  1  0  0  0  0
 28 18  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  1  0  0  0
  5 35  1  6  0  0  0
  6 36  1  0  0  0  0
  7 37  1  6  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  1  0  0  0
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 14 47  1  0  0  0  0
 15 48  1  6  0  0  0
 16 49  1  6  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
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 24 57  1  1  0  0  0
 28 58  1  6  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2([H])C([H])=C(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]4([H])[C@]([H])(C5=C6O[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC5=O)[C@]6([H])C([H])([H])[H])[C@@]3([H])[C@]2([H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-18,20-21,25-26H,5-6,8H2,1-4H3/t10-,11+,12+,13-,14-,15+,16+,17+,18-,20+,21-,24+/m0/s1

> <INCHI_KEY>
WMRQHSFWMFGIFW-OUNSMTAHSA-N

> <FORMULA>
C24H32O5

> <MOLECULAR_WEIGHT>
400.515

> <EXACT_MASS>
400.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2530177681362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,4S,7S,8S,9S,10R,11S,12S,13R,17R,18S)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.0^{2,13}.0^{4,12}.0^{7,11}.0^{14,19}]docosa-5,14(19)-dien-15-one

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.5479787579999997

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.974012539781747

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.267803541859092

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978990342399629

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
109.08719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,7S,8S,9S,10R,11S,12S,13R,17R,18S)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.0^{2,13}.0^{4,12}.0^{7,11}.0^{14,19}]docosa-5,14(19)-dien-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 66  0  0  0  0  0  0  0  0999 V2000
   -2.0783   -3.6517   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9749    0.7882   -1.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2289    2.3391    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.7256    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1958    2.6850   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.3719   -0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7107   -0.4106    0.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0055   -1.8942    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2680   -2.6058   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -1.6465   -0.7173 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8876    0.7473    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -0.4781    1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.3625    0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0582   -2.5211    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -0.5407   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    0.6016   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    1.9976   -0.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8711    2.4240   -1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.6172   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.6421   -2.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.0284    0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0777    2.0810    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -3.6142   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1877    0.6714   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6315    2.8867   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3753   -0.0504    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -2.1163    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -3.4150   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -3.1445    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -1.9078   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.3108   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1798   -2.4622    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -2.5812    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -1.3266   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1364    0.6606   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.3429    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    2.7299    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    2.9185    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    1.1154    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    2.7672    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    2.4847    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 28 29  1  0
 13  2  1  0
 20 15  1  0
 11  4  1  0
 16 12  1  0
 26 17  1  0
 28 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  1
  5 35  1  6
  6 36  1  0
  7 37  1  6
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  1
 10 42  1  0
 11 43  1  6
 12 44  1  1
 13 45  1  1
 14 46  1  0
 14 47  1  0
 15 48  1  6
 16 49  1  6
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  1
 28 58  1  6
 29 59  1  0
 29 60  1  0
 29 61  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      -2.078  -3.652  -1.191  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.161  -2.326  -0.518  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.248  -1.561  -0.666  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.221  -0.262   0.050  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.135   0.767  -0.519  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.975   0.788  -1.908  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.507   2.056   0.016  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.229   2.339   1.340  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.046   1.726   0.267  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.196   2.685  -0.275  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.883   0.372  -0.316  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.711  -0.411   0.201  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.006  -1.894   0.314  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.268  -2.606  -0.065  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.191  -1.647  -0.717  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.331  -0.379  -0.877  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.304   0.724  -0.671  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.888   0.747   0.534  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.876  -0.478   1.177  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.454  -1.363   0.101  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.058  -2.521   0.752  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.400  -0.541  -0.757  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.112   0.602  -0.193  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.612   1.998  -0.194  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.871   2.424  -1.318  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.783   1.617  -1.726  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.268   1.642  -2.854  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.447   2.028   0.935  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.078   2.081   2.275  0.00  0.00           C+0
HETATM   30  H   UNK     0      -1.484  -3.614  -2.132  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.096  -4.020  -1.486  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.674  -4.447  -0.532  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.054  -1.911  -1.270  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.334  -0.369   1.143  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.188   0.671  -0.213  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.616   1.662  -2.231  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.632   2.887  -0.694  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.743   1.789   2.173  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.283   1.957   1.296  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.297   3.422   1.541  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.880   1.747   1.368  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.495   3.017  -1.150  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.886   0.468  -1.427  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.375  -0.050   1.188  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.249  -2.116   1.386  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.053  -3.415  -0.818  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.715  -3.144   0.799  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.535  -1.908  -1.732  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.118  -0.311  -1.868  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.791  -3.494   0.251  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.180  -2.462   0.636  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.889  -2.581   1.847  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.244  -1.327  -0.964  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.027  -0.429  -1.817  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.136   0.661  -0.707  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.401   0.343   0.864  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.340   2.730   0.109  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.886   2.918   0.716  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.099   1.115   2.817  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.449   2.767   2.916  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.111   2.485   2.166  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   13                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   11   34                                             
CONECT    5    4    6    7   35                                             
CONECT    6    5   36                                                       
CONECT    7    5    8    9   37                                             
CONECT    8    7   38   39   40                                             
CONECT    9    7   10   11   41                                             
CONECT   10    9   42                                                       
CONECT   11    9   12    4   43                                             
CONECT   12   11   13   16   44                                             
CONECT   13   12   14    2   45                                             
CONECT   14   13   15   46   47                                             
CONECT   15   14   16   20   48                                             
CONECT   16   15   17   12   49                                             
CONECT   17   16   18   26                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   15                                             
CONECT   21   20   50   51   52                                             
CONECT   22   20   23   53   54                                             
CONECT   23   22   24   55   56                                             
CONECT   24   23   25   28   57                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   17                                                  
CONECT   27   26                                                            
CONECT   28   24   29   18   58                                             
CONECT   29   28   59   60   61                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

RDKit          3D

61 66  0  0  0  0  0  0  0  0999 V2000
   -2.0783   -3.6517   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -2.3260   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -1.5612   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209   -0.2622    0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1351    0.7671   -0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9749    0.7882   -1.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    2.0563    0.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2289    2.3391    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.7256    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1958    2.6850   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.3719   -0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7107   -0.4106    0.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0055   -1.8942    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2680   -2.6058   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -1.6465   -0.7173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3313   -0.3792   -0.8767 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3036    0.7242   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.7473    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -0.4781    1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.3625    0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0582   -2.5211    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -0.5407   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    0.6016   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    1.9976   -0.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8711    2.4240   -1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.6172   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.6421   -2.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.0284    0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0777    2.0810    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -3.6142   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -4.0201   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -4.4471   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -1.9105   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.3687    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877    0.6714   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    1.6623   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    2.8867   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    1.7890    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832    1.9574    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    3.4225    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.7474    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    3.0173   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    0.4682   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.0504    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -2.1163    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -3.4150   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -3.1445    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -1.9078   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.3108   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -3.4938    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -2.4622    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -2.5812    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -1.3266   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -0.4290   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    0.6606   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.3429    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    2.7299    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    2.9185    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    1.1154    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    2.7672    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    2.4847    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 28 29  1  0
 13  2  1  0
 20 15  1  0
 11  4  1  0
 16 12  1  0
 26 17  1  0
 28 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  1
  5 35  1  6
  6 36  1  0
  7 37  1  6
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  1
 10 42  1  0
 11 43  1  6
 12 44  1  1
 13 45  1  1
 14 46  1  0
 14 47  1  0
 15 48  1  6
 16 49  1  6
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  1
 28 58  1  6
 29 59  1  0
 29 60  1  0
 29 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cyclostreptin	MeSH

Chemical Formula

C₂₄H₃₂O₅

Average Mass

400.5150 Da

Monoisotopic Mass

400.22497 Da

IUPAC Name

(1R,2S,4S,7S,8S,9S,10R,11S,12S,13R,17R,18S)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.0^{2,13}.0^{4,12}.0^{7,11}.0^{14,19}]docosa-5,14(19)-dien-15-one

Traditional Name

(1R,2S,4S,7S,8S,9S,10R,11S,12S,13R,17R,18S)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.0^{2,13}.0^{4,12}.0^{7,11}.0^{14,19}]docosa-5,14(19)-dien-15-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](O)[C@H]2C=C(C)[C@H]3C[C@H]4[C@@H]([C@H]3[C@@H]2[C@H]1O)C1=C2O[C@]4(C)CC[C@@H](OC1=O)[C@@H]2C

InChI Identifier

InChI=1S/C24H32O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-18,20-21,25-26H,5-6,8H2,1-4H3/t10-,11+,12+,13-,14-,15+,16+,17+,18-,20+,21-,24+/m0/s1

InChI Key

WMRQHSFWMFGIFW-OUNSMTAHSA-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, 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	10805571
Streptomyces sp. No.9885	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Dihydropyranone
Oxepane
Pyran
Cyclic alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
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	1.67	ALOGPS
logP	1.55	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	109.09 m³·mol⁻¹	ChemAxon
Polarizability	43.25 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010400

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8041422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9865731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sato B, Muramatsu H, Miyauchi M, Hori Y, Takase S, Hino M, Hashimoto S, Terano H: A new antimitotic substance, FR182877. I. Taxonomy, fermentation, isolation, physico-chemical properties and biological activities. J Antibiot (Tokyo). 2000 Feb;53(2):123-30. doi: 10.7164/antibiotics.53.123. [PubMed:10805571 ]

Showing NP-Card for FR182877 (NP0003255)

MOL for NP0003255 (FR182877)

3D MOL for NP0003255 (FR182877)

3D SDF for NP0003255 (FR182877)

3D-SDF for NP0003255 (FR182877)

PDB for NP0003255 (FR182877)

3D PDB for NP0003255 (FR182877)

SMILES for NP0003255 (FR182877)

INCHI for NP0003255 (FR182877)

Structure for NP0003255 (FR182877)

3D Structure for NP0003255 (FR182877)