NP-MRD: Showing NP-Card for [10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate (NP0306571)

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Record Information

Version

2.0

Created at

2022-09-10 23:07:39 UTC

Updated at

2022-09-10 23:07:39 UTC

NP-MRD ID

NP0306571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate

Description

[16-(Acetyloxy)-8,21-dihydroxy-2,10,14,18,18-pentamethyl-6-(propan-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-12-en-5-yl]methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate is found in Rubia yunnanensis. [16-(Acetyloxy)-8,21-dihydroxy-2,10,14,18,18-pentamethyl-6-(propan-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-12-en-5-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511262D          

 52 57  0  0  0  0            999 V2000
    3.8638   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109   -2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947   -3.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785   -2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018   -2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6267   -2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283   -2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6050   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314   -0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2548   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0797   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9241   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5030   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3279   -2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7512   -2.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3496   -3.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7729   -4.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7947   -5.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5978   -4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212   -4.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9994   -3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8243   -3.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5761   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9777   -2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   -2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2765   -2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516   -2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5247   -3.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5465   -4.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2982   -4.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318   -0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    0.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.5628    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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  2  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
 15 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
 19 21  1  0  0  0  0
 19 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  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 13 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 14 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  4 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

116121  0  0  0  0  0  0  0  0999 V2000
   -5.4626    4.5777    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8404    3.2642    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    3.0734    3.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4238   -1.8781   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -0.9704   -1.7445 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2197   -1.1306   -1.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5774   -0.1274   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.0354   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    1.4670   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    0.4411   -1.7373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3651    0.9106   -3.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.3929   -1.2087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4700    1.5413   -1.3902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9119    1.6837   -2.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    1.1200   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -0.1279    0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9260   -1.3470   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681   -1.1626   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7317   -2.5720    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216   -0.5624    0.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4342   -1.8533    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.4090    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3078    1.5397   -0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4803   -2.2054   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1062   -1.6222   -2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6220    2.0095   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983    0.4538   -3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569   -0.4494   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0140    1.9486    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5571    0.8942   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4675    1.1575   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.5968    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1023   -1.8715   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203   -0.6520   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4697    0.2727    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7017    2.2582   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    2.6325    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116    2.7469    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215    1.7532    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942    0.0504    3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -2.1946   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -2.9001   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -2.6115    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.5766   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -1.1568   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -0.2204   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    0.3733   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 22  1  0
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 22 21  1  0
 21 20  1  0
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 17  6  1  0
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 28 90  1  1
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 14 68  1  0
 16 69  1  0
 16 70  1  0
 16 71  1  0
 31 91  1  0
 31 92  1  0
 31 93  1  0
M  END


  Mrv1533004241511262D          

 52 57  0  0  0  0            999 V2000
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    5.5536   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5030   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3279   -2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7512   -2.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3496   -3.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7729   -4.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7947   -5.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5978   -4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212   -4.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9994   -3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8243   -3.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5761   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9777   -2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   -2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2765   -2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4516   -2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5247   -3.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5465   -4.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2982   -4.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318   -0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    0.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.5628    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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  2  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
 15 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
 19 21  1  0  0  0  0
 19 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  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 13 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 14 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  4 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CC(O)C2C1(COC(C)=O)CCC1(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)C(CC4(C)C3=CCC21C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O12/c1-19(2)23-14-25(45)33-39(9)11-10-22-29(38(39,8)12-13-40(23,33)18-49-20(3)42)24(44)15-28-36(5,6)34(26(50-21(4)43)16-37(22,28)7)52-35-32(48)31(47)30(46)27(17-41)51-35/h10,19,23-35,41,44-48H,11-18H2,1-9H3

> <INCHI_KEY>
UNDSIFLKCVSVCQ-UHFFFAOYSA-N

> <FORMULA>
C40H64O12

> <MOLECULAR_WEIGHT>
736.94

> <EXACT_MASS>
736.439777501

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.26420144633255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[16-(acetyloxy)-8,21-dihydroxy-2,10,14,18,18-pentamethyl-6-(propan-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-5-yl]methyl acetate

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
1.5283236279999977

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192338091667821

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209532205269118

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44721451096111664

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
189.0183

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[16-(acetyloxy)-8,21-dihydroxy-6-isopropyl-2,10,14,18,18-pentamethyl-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-5-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.212  -0.464   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.915  -1.975   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.458  -2.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.075  -2.988   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.937  -4.522   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.354  -5.127   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.697  -6.628   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.367  -3.967   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.906  -3.944   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.157  -5.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.697  -5.265   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.236  -5.242   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.986  -3.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.196  -2.575   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.946  -1.230   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.155   0.092   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.485  -1.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.276  -2.528   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.815  -2.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.525  -0.992   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.254  -1.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.606  -3.827   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.145  -3.803   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.936  -5.125   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.186  -6.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      21.976  -7.792   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.227  -9.137   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.017 -10.459   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      23.516  -7.769   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      24.306  -9.090   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      24.266  -6.423   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      25.805  -6.400   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      23.475  -5.102   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.225  -3.756   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.856  -5.172   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.316  -5.195   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.526  -3.873   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.776  -5.219   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      19.646  -6.494   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.897  -7.839   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.687  -9.161   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.357  -7.862   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.656  -2.598   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.406  -1.253   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.866  -1.277   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.326  -1.300   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.576  -2.645   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.652  -1.413   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.257   0.003   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.333   1.235   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.938   2.651   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.804   1.051   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   47                                                  
CONECT    9    8   10   11   43                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   37                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33                                                            
CONECT   35   22   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   13   18   38                                             
CONECT   38   37                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   14    9   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    4    8   48                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
[16-(Acetyloxy)-8,21-dihydroxy-2,10,14,18,18-pentamethyl-6-(propan-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0,.0,.0,]henicos-12-en-5-yl]methyl acetic acid	Generator
[16-(Acetyloxy)-8,21-dihydroxy-2,10,14,18,18-pentamethyl-6-(propan-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-5-yl]methyl acetic acid	Generator

Chemical Formula

C₄₀H₆₄O₁₂

Average Mass

736.9400 Da

Monoisotopic Mass

736.43978 Da

IUPAC Name

[16-(acetyloxy)-8,21-dihydroxy-2,10,14,18,18-pentamethyl-6-(propan-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-5-yl]methyl acetate

Traditional Name

[16-(acetyloxy)-8,21-dihydroxy-6-isopropyl-2,10,14,18,18-pentamethyl-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-5-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C1CC(O)C2C1(COC(C)=O)CCC1(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)C(CC4(C)C3=CCC21C)OC(C)=O

InChI Identifier

InChI=1S/C40H64O12/c1-19(2)23-14-25(45)33-39(9)11-10-22-29(38(39,8)12-13-40(23,33)18-49-20(3)42)24(44)15-28-36(5,6)34(26(50-21(4)43)16-37(22,28)7)52-35-32(48)31(47)30(46)27(17-41)51-35/h10,19,23-35,41,44-48H,11-18H2,1-9H3

InChI Key

UNDSIFLKCVSVCQ-UHFFFAOYSA-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
Rubia yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
15-hydroxysteroid
Hydroxysteroid
1-hydroxysteroid
Delta-5-steroid
Steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Organic oxide
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.83	ALOGPS
logP	1.53	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	189.02 m³·mol⁻¹	ChemAxon
Polarizability	81.26 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate (NP0306571)

MOL for NP0306571 ([10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

3D MOL for NP0306571 ([10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

3D SDF for NP0306571 ([10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

3D-SDF for NP0306571 ([10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

PDB for NP0306571 ([10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

3D PDB for NP0306571 ([10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

SMILES for NP0306571 ([10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

INCHI for NP0306571 ([10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

Structure for NP0306571 ([10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)

3D Structure for NP0306571 ([10-(acetyloxy)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-3a-yl]methyl acetate)