NP-MRD: Showing NP-Card for acetylated baenzigeride B (NP0025879)

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Record Information

Version

2.0

Created at

2021-06-19 17:53:22 UTC

Updated at

2021-06-29 23:51:05 UTC

NP-MRD ID

NP0025879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acetylated baenzigeride B

Provided By

JEOL Database JEOL Logo

Description

acetylated baenzigeride B is found in Tinospora baenzigeri. acetylated baenzigeride B was first documented in 2001 (Tuntiwachwuttikul, P., et al.). Based on a literature review very few articles have been published on methyl (1S,2S,5S,7S,8S,9R,10S)-8-[3-(acetyloxy)propyl]-5-(furan-3-yl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0²,⁷]Dodecane-10-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119533D          

 61 64  0  0  0  0            999 V2000
    3.4526    1.7706   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    1.4011   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    0.6853   -2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    0.3668   -3.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    0.3387   -1.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9901    0.0948   -2.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -1.3128   -1.9958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0833   -1.9811   -1.4083 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3057   -0.9464   -0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7343   -1.2323    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.0310    0.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3596   -0.0723    1.9900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0451   -0.3400    3.3367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3874    0.4373    4.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5189    1.8410    4.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.6366    5.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377    4.0779    4.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    2.2428    6.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -0.9451    0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8113    0.5267    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -1.7500    1.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4036   -2.4425    0.7351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5350   -1.5555    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -1.4929   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1751   -0.5436   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934   -0.0251    0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2130   -0.6481    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -3.3264   -0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -2.9534   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -3.7553   -1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -1.5022   -1.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1907    2.4075   -2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.8792   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.3393   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    1.2239   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -1.6588   -3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -2.9786   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -2.0807   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.3856    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -1.4457   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -2.1093    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -2.0481    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    0.9711    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -0.1691    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -0.0316    3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -1.4097    3.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.1696    4.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    0.1935    5.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    4.7069    5.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    4.3120    4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1893    1.2061   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    0.6121   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.9294    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5836   -2.5491    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -3.1074    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665   -2.0734   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9159   -0.1494   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -0.3409    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.9363   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 31  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
 19 21  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  0  0  0  0
 11 12  1  0  0  0  0
 29 28  1  0  0  0  0
 12 13  1  0  0  0  0
 28 22  1  0  0  0  0
 13 14  1  0  0  0  0
 22 21  1  0  0  0  0
 14 15  1  0  0  0  0
 23 27  2  0  0  0  0
  9 10  1  1  0  0  0
 19 31  1  0  0  0  0
  5  3  1  0  0  0  0
  7 36  1  6  0  0  0
 11  9  1  0  0  0  0
 22 57  1  1  0  0  0
 11 19  1  0  0  0  0
 31 61  1  6  0  0  0
  9  8  1  0  0  0  0
  5 35  1  1  0  0  0
 27 26  1  0  0  0  0
 19 20  1  6  0  0  0
 26 25  1  0  0  0  0
  3  4  2  0  0  0  0
 25 24  2  0  0  0  0
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 24 23  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 15 16  1  0  0  0  0
  8  7  1  0  0  0  0
 16 17  1  0  0  0  0
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 16 18  2  0  0  0  0
 11 42  1  1  0  0  0
  8 37  1  0  0  0  0
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 21 55  1  0  0  0  0
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 27 60  1  0  0  0  0
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  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
M  END

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
    3.4526    1.7706   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    1.4011   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    0.6853   -2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    0.3668   -3.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    0.3387   -1.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9901    0.0948   -2.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -1.3128   -1.9958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0833   -1.9811   -1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -0.9464   -0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7343   -1.2323    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.0310    0.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3596   -0.0723    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -0.3400    3.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    0.4373    4.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189    1.8410    4.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.6366    5.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1027    2.3393   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5092   -1.6588   -3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -2.9786   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1590   -0.3856    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119533D          

 61 64  0  0  0  0            999 V2000
    3.4526    1.7706   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    1.4011   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    0.6853   -2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    0.3668   -3.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    0.3387   -1.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9901    0.0948   -2.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -1.3128   -1.9958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0833   -1.9811   -1.4083 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3057   -0.9464   -0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7343   -1.2323    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.0310    0.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3596   -0.0723    1.9900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0451   -0.3400    3.3367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3874    0.4373    4.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5189    1.8410    4.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.6366    5.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377    4.0779    4.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    2.2428    6.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -0.9451    0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8113    0.5267    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4036   -2.4425    0.7351 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1189   -0.3409    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.9363   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 31  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
 19 21  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  0  0  0  0
 11 12  1  0  0  0  0
 29 28  1  0  0  0  0
 12 13  1  0  0  0  0
 28 22  1  0  0  0  0
 13 14  1  0  0  0  0
 22 21  1  0  0  0  0
 14 15  1  0  0  0  0
 23 27  2  0  0  0  0
  9 10  1  1  0  0  0
 19 31  1  0  0  0  0
  5  3  1  0  0  0  0
  7 36  1  6  0  0  0
 11  9  1  0  0  0  0
 22 57  1  1  0  0  0
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 31 61  1  6  0  0  0
  9  8  1  0  0  0  0
  5 35  1  1  0  0  0
 27 26  1  0  0  0  0
 19 20  1  6  0  0  0
 26 25  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  2  1  0  0  0  0
 24 23  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 15 16  1  0  0  0  0
  8  7  1  0  0  0  0
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  9  5  1  0  0  0  0
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  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
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  1 32  1  0  0  0  0
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  1 34  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@@]1([H])OC(=O)[C@]2([H])[C@@]3([H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@](C([H])([H])[H])(C3([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O8/c1-13(24)29-8-5-6-17-22(2)10-15(14-7-9-28-12-14)31-20(25)18(22)16-11-23(17,3)19(30-16)21(26)27-4/h7,9,12,15-19H,5-6,8,10-11H2,1-4H3/t15-,16-,17-,18-,19+,22-,23+/m0/s1

> <INCHI_KEY>
BAFBLSJFGFWLPT-ZWJIQWELSA-N

> <FORMULA>
C23H30O8

> <MOLECULAR_WEIGHT>
434.485

> <EXACT_MASS>
434.194067926

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71153141019704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,2S,5S,7S,8S,9R,10S)-8-[3-(acetyloxy)propyl]-5-(furan-3-yl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0^{2,7}]dodecane-10-carboxylate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.327694037333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869925466429548

> <JCHEM_POLAR_SURFACE_AREA>
101.27000000000001

> <JCHEM_REFRACTIVITY>
106.93690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S,5S,7S,8S,9R,10S)-8-[3-(acetyloxy)propyl]-5-(furan-3-yl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0^{2,7}]dodecane-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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   -7.1934   -0.0251    0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1189   -0.3409    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.9363   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 31  1  0
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 19 21  1  0
 29 30  2  0
 31 29  1  0
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 12 13  1  0
 28 22  1  0
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 22 21  1  0
 14 15  1  0
 23 27  2  0
  9 10  1  1
 19 31  1  0
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 11  9  1  0
 22 57  1  1
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  5 35  1  1
 27 26  1  0
 19 20  1  6
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 25 24  2  0
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 22 23  1  0
 15 16  1  0
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 16 17  1  0
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 16 18  2  0
 11 42  1  1
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 21 55  1  0
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 27 60  1  0
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 17 49  1  0
 17 50  1  0
 17 51  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.453   1.771  -2.069  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.281   1.401  -1.340  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.376   0.685  -2.074  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.530   0.367  -3.246  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.157   0.339  -1.200  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.990   0.095  -2.047  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.306  -1.313  -1.996  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.083  -1.981  -1.408  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.306  -0.946  -0.363  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.734  -1.232   0.127  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.758  -1.031   0.824  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.360  -0.072   1.990  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.045  -0.340   3.337  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.387   0.437   4.479  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.519   1.841   4.221  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.052   2.637   5.167  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.138   4.078   4.806  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.635   2.243   6.166  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.300  -0.945   0.363  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.811   0.527   0.391  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.192  -1.750   1.363  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.404  -2.442   0.735  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.535  -1.556   0.319  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.187  -1.493  -0.949  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.175  -0.544  -0.840  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.193  -0.025   0.413  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.213  -0.648   1.112  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.964  -3.326  -0.307  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.981  -2.953  -1.154  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.545  -3.755  -1.974  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.527  -1.502  -1.085  0.00  0.00           C+0
HETATM   32  H   UNK     0       3.191   2.408  -2.919  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.994   0.879  -2.401  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.103   2.339  -1.398  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.057   1.224  -0.594  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.509  -1.659  -3.015  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.258  -2.979  -0.995  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.692  -2.081  -2.179  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.159  -0.386   0.674  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.415  -1.446  -0.706  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.755  -2.109   0.783  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.621  -2.048   1.222  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.511   0.971   1.693  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.713  -0.169   2.180  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.091  -0.032   3.288  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.010  -1.410   3.570  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.673   0.170   4.558  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.894   0.194   5.420  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.326   4.707   5.572  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.204   4.312   4.762  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.342   4.286   3.847  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.189   1.206  -0.192  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.821   0.612  -0.021  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.860   0.929   1.407  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.527  -1.125   2.196  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.584  -2.549   1.806  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.816  -3.107   1.506  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.966  -2.073  -1.835  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.916  -0.149  -1.522  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.119  -0.341   2.145  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.343  -0.936  -1.556  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   35    9                                             
CONECT    6    7    5                                                       
CONECT    7   31    6   36    8                                             
CONECT    8    9    7   37   38                                             
CONECT    9   10   11    8    5                                             
CONECT   10    9   39   40   41                                             
CONECT   11   12    9   19   42                                             
CONECT   12   11   13   43   44                                             
CONECT   13   12   14   45   46                                             
CONECT   14   13   15   47   48                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   49   50   51                                             
CONECT   18   16                                                            
CONECT   19   21   31   11   20                                             
CONECT   20   19   52   53   54                                             
CONECT   21   19   22   55   56                                             
CONECT   22   28   21   57   23                                             
CONECT   23   27   24   22                                                  
CONECT   24   25   23   58                                                  
CONECT   25   26   24   59                                                  
CONECT   26   27   25                                                       
CONECT   27   23   26   60                                                  
CONECT   28   29   22                                                       
CONECT   29   30   31   28                                                  
CONECT   30   29                                                            
CONECT   31    7   29   19   61                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   31                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
    3.4526    1.7706   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    1.4011   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    0.6853   -2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    0.3668   -3.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    0.3387   -1.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9901    0.0948   -2.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -1.3128   -1.9958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0833   -1.9811   -1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -0.9464   -0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7343   -1.2323    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.0310    0.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3596   -0.0723    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -0.3400    3.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    0.4373    4.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189    1.8410    4.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.6366    5.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377    4.0779    4.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    2.2428    6.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -0.9451    0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8113    0.5267    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -1.7500    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036   -2.4425    0.7351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5350   -1.5555    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -1.4929   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1751   -0.5436   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934   -0.0251    0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2130   -0.6481    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -3.3264   -0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -2.9534   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -3.7553   -1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -1.5022   -1.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1907    2.4075   -2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.8792   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.3393   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    1.2239   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -1.6588   -3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -2.9786   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -2.0807   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.3856    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -1.4457   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -2.1093    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -2.0481    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    0.9711    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -0.1691    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -0.0316    3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -1.4097    3.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.1696    4.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    0.1935    5.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    4.7069    5.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    4.3120    4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    4.2859    3.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.2061   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    0.6121   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.9294    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -1.1251    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -2.5491    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -3.1074    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665   -2.0734   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9159   -0.1494   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -0.3409    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.9363   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 31  1  0
  7  6  1  0
  5  6  1  0
 19 21  1  0
 29 30  2  0
 31 29  1  0
 11 12  1  0
 29 28  1  0
 12 13  1  0
 28 22  1  0
 13 14  1  0
 22 21  1  0
 14 15  1  0
 23 27  2  0
  9 10  1  1
 19 31  1  0
  5  3  1  0
  7 36  1  6
 11  9  1  0
 22 57  1  1
 11 19  1  0
 31 61  1  6
  9  8  1  0
  5 35  1  1
 27 26  1  0
 19 20  1  6
 26 25  1  0
  3  4  2  0
 25 24  2  0
  3  2  1  0
 24 23  1  0
  2  1  1  0
 22 23  1  0
 15 16  1  0
  8  7  1  0
 16 17  1  0
  9  5  1  0
 16 18  2  0
 11 42  1  1
  8 37  1  0
  8 38  1  0
 21 55  1  0
 21 56  1  0
 27 60  1  0
 25 59  1  0
 24 58  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Methyl (1S,2S,5S,7S,8S,9R,10S)-8-[3-(acetyloxy)propyl]-5-(furan-3-yl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0,]dodecane-10-carboxylic acid	Generator

Chemical Formula

C₂₃H₃₀O₈

Average Mass

434.4850 Da

Monoisotopic Mass

434.19407 Da

IUPAC Name

methyl (1S,2S,5S,7S,8S,9R,10S)-8-[3-(acetyloxy)propyl]-5-(furan-3-yl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0^{2,7}]dodecane-10-carboxylate

Traditional Name

methyl (1S,2S,5S,7S,8S,9R,10S)-8-[3-(acetyloxy)propyl]-5-(furan-3-yl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0^{2,7}]dodecane-10-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@@]1([H])OC(=O)[C@]2([H])[C@@]3([H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@](C([H])([H])[H])(C3([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C23H30O8/c1-13(24)29-8-5-6-17-22(2)10-15(14-7-9-28-12-14)31-20(25)18(22)16-11-23(17,3)19(30-16)21(26)27-4/h7,9,12,15-19H,5-6,8,10-11H2,1-4H3/t15-,16-,17-,18-,19+,22-,23+/m0/s1

InChI Key

BAFBLSJFGFWLPT-ZWJIQWELSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Tinospora baenzigeri	JEOL database	Tuntiwachwuttikul, P., et al. Chem. Pharm. Bull. 79, 854 (2001)

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	3.05	ALOGPS
logP	2.33	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.94 m³·mol⁻¹	ChemAxon
Polarizability	44.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9136261

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10961045

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tuntiwachwuttikul, P., et al. (2001). Tuntiwachwuttikul, P., et al. Chem. Pharm. Bull. 79, 854 (2001). Chem. Pharm. Bull..

Showing NP-Card for acetylated baenzigeride B (NP0025879)

MOL for NP0025879 (acetylated baenzigeride B)

3D MOL for NP0025879 (acetylated baenzigeride B)

3D SDF for NP0025879 (acetylated baenzigeride B)

3D-SDF for NP0025879 (acetylated baenzigeride B)

PDB for NP0025879 (acetylated baenzigeride B)

3D PDB for NP0025879 (acetylated baenzigeride B)

SMILES for NP0025879 (acetylated baenzigeride B)

INCHI for NP0025879 (acetylated baenzigeride B)

Structure for NP0025879 (acetylated baenzigeride B)

3D Structure for NP0025879 (acetylated baenzigeride B)