NP-MRD: Showing NP-Card for Bugbanoside C (NP0025675)

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Record Information

Version

1.0

Created at

2021-06-19 17:44:23 UTC

Updated at

2021-06-29 23:50:46 UTC

NP-MRD ID

NP0025675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bugbanoside C

Provided By

JEOL Database JEOL Logo

Description

Bugbanoside C is found in Cimicifuga simplex and Cimicifuga simplex WORMSK. . It was first documented in 2001 (Kusano, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119443D          

105110  0  0  0  0            999 V2000
   -0.0789   -1.8589   -3.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -2.2653   -2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.3391   -1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -1.2539   -1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -1.3494   -0.5845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6868   -0.8220    0.2780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9299    0.4361    1.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8220    0.2618    2.6338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2605    1.0301    1.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6254    0.3785    1.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5575    0.7766    2.9134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6864    2.2975    3.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5558    2.5994    4.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    3.0037    3.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5281    1.9858    2.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    2.3580    2.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7487    2.7204    3.7541 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0255    1.5486    4.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    3.7597    4.6423 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8343    3.9353    5.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    3.3240    4.9972 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0120    4.3809    5.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    2.9896    3.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7243    2.6484    4.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    4.5213    3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    2.5613    2.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0441    3.2386    2.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0016    2.6989    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.4378    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.9794   -0.4834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2307    1.4273   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    1.5698   -0.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4764    2.8635   -1.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    0.5439   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    0.8069   -1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -0.8271   -1.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2490   -1.4645   -2.7073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4093   -1.1726   -3.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -3.0018   -2.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5392   -3.7279   -3.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -3.1387   -4.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -5.2552   -3.7730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8316   -5.6806   -5.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -5.9722   -3.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1973   -5.8961   -3.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -7.4521   -2.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -5.4263   -1.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -0.5754   -0.3583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7156   -0.9957    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -2.7403   -4.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -1.1446   -3.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -1.4150   -4.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -2.4059   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -0.6254   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -1.6447    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.7162    3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.7861    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -0.7146    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    0.6760    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    0.3575    3.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.3255    2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    2.6786    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    3.9108    3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    1.5007    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7823    3.1966    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7169    3.0932    3.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    1.8846    5.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    4.7321    4.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    4.4571    6.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    2.4516    5.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    4.0913    5.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    2.9123    5.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    3.2048    4.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    1.5850    4.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    5.0724    3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    4.8446    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    4.8363    3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    2.9083    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    4.3108    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    3.1465    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    3.4057    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.0646   -2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    1.1047   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    2.5213   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    1.5936    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199    2.9546   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -1.4804   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -1.0610   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -1.7327   -4.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750   -1.4452   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -0.1135   -3.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364   -3.4190   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -3.2542   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -5.4990   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -5.0814   -5.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -6.4154   -4.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -6.3416   -3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -4.8601   -4.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -7.5551   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -7.9722   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -7.9693   -3.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -4.8767   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -0.4744    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -2.0693    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -0.8339    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  7 29  1  0  0  0  0
 23 26  1  0  0  0  0
  9 10  1  6  0  0  0
 30 31  1  6  0  0  0
  9 26  1  0  0  0  0
  7  6  1  6  0  0  0
 29 30  1  0  0  0  0
 48 49  1  1  0  0  0
 36 34  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 39 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 14  1  0  0  0  0
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  7  8  1  0  0  0  0
 21 19  1  0  0  0  0
  5  4  1  0  0  0  0
 19 17  1  0  0  0  0
 34 35  2  0  0  0  0
 17 16  1  0  0  0  0
 32 33  1  0  0  0  0
 16 15  1  0  0  0  0
 39 40  1  0  0  0  0
 15 14  1  0  0  0  0
 40 42  1  0  0  0  0
 17 18  1  0  0  0  0
 40 41  2  0  0  0  0
 48  5  1  0  0  0  0
 42 44  1  0  0  0  0
  5  6  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  0  0  0  0
 44 46  1  0  0  0  0
 12 13  1  0  0  0  0
 44 47  1  1  0  0  0
 48 30  1  0  0  0  0
 42 43  1  0  0  0  0
 11 10  1  0  0  0  0
 23 24  1  1  0  0  0
  9  8  1  0  0  0  0
 23 25  1  0  0  0  0
 12 23  1  0  0  0  0
  5 53  1  1  0  0  0
 30 32  1  0  0  0  0
  4  2  1  0  0  0  0
 32 34  1  0  0  0  0
  2  1  1  0  0  0  0
 36 48  1  0  0  0  0
  2  3  2  0  0  0  0
 14 13  1  0  0  0  0
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M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
   -0.0789   -1.8589   -3.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -2.2653   -2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.3391   -1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -1.2539   -1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -1.3494   -0.5845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6868   -0.8220    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.4361    1.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8220    0.2618    2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    1.0301    1.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6254    0.3785    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.7766    2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    2.2975    3.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5558    2.5994    4.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    3.0037    3.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5281    1.9858    2.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    2.3580    2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487    2.7204    3.7541 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0255    1.5486    4.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    3.7597    4.6423 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6458    3.3240    4.9972 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0120    4.3809    5.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0016    2.6989    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.4378    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.9794   -0.4834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2307    1.4273   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    1.5698   -0.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4764    2.8635   -1.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    0.5439   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    0.8069   -1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -0.8271   -1.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2490   -1.4645   -2.7073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4093   -1.1726   -3.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -3.0018   -2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119443D          

105110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0025675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C(=O)[C@]([H])(O[H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O12/c1-17(13-19(39)29(44)33(5,6)46)25-27(42)30(45)34(7)22-10-9-21-32(3,4)23(49-31-28(43)26(41)20(40)15-47-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)48-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-46H,9,11-16H2,1-8H3/t17-,20+,21+,23+,24+,25-,26+,28-,29-,30+,31+,34-,35-,36-,37+/m1/s1

> <INCHI_KEY>
NFOOVHOBJKNSCB-MDIWWLNDSA-N

> <FORMULA>
C37H56O12

> <MOLECULAR_WEIGHT>
692.843

> <EXACT_MASS>
692.377177243

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.06564018138565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,12S,13R,15S,16R,17S)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
0.7694836040000004

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.424852814044371

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.917304708527077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1684968853803577

> <JCHEM_POLAR_SURFACE_AREA>
200.28

> <JCHEM_REFRACTIVITY>
174.81820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,12S,13R,15S,16R,17S)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
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 40 41  2  0
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 42 44  1  0
  5  6  1  0
 44 45  1  0
 11 12  1  0
 44 46  1  0
 12 13  1  0
 44 47  1  1
 48 30  1  0
 42 43  1  0
 11 10  1  0
 23 24  1  1
  9  8  1  0
 23 25  1  0
 12 23  1  0
  5 53  1  1
 30 32  1  0
  4  2  1  0
 32 34  1  0
  2  1  1  0
 36 48  1  0
  2  3  2  0
 14 13  1  0
 18 67  1  0
 14 63  1  6
 17 66  1  6
 19 68  1  6
 20 69  1  0
 21 70  1  1
 22 71  1  0
 16 64  1  0
 16 65  1  0
 39 92  1  0
 39 93  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  6
 10 58  1  0
 10 59  1  0
 26 78  1  6
 27 79  1  0
 27 80  1  0
 28 81  1  0
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
 32 85  1  1
 31 82  1  0
 31 83  1  0
 31 84  1  0
 49103  1  0
 49104  1  0
 49105  1  0
 37 88  1  6
 38 89  1  0
 38 90  1  0
 38 91  1  0
 33 86  1  0
 42 94  1  1
 45 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
 46101  1  0
 47102  1  0
 43 95  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
  1 50  1  0
  1 51  1  0
  1 52  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      -0.079  -1.859  -3.774  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.671  -2.265  -2.459  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.473  -3.339  -1.905  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.430  -1.254  -1.959  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.863  -1.349  -0.585  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.687  -0.822   0.278  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.930   0.436   1.120  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.822   0.262   2.634  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.261   1.030   1.921  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.625   0.379   1.781  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.558   0.777   2.913  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.686   2.297   3.017  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.556   2.599   4.116  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.870   3.004   3.709  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.528   1.986   2.965  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.853   2.358   2.565  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.749   2.720   3.754  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.025   1.549   4.532  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.066   3.760   4.642  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.834   3.935   5.844  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.646   3.324   4.997  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.012   4.381   5.740  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.302   2.990   3.233  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.724   2.648   4.627  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.527   4.521   3.202  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.342   2.561   2.065  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.044   3.239   2.118  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.002   2.699   1.101  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.942   1.438   0.626  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.905   0.979  -0.483  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.231   1.427  -1.814  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.338   1.570  -0.446  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.476   2.864  -1.010  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.116   0.544  -1.257  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.207   0.807  -1.755  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.439  -0.827  -1.306  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.249  -1.464  -2.707  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.409  -1.173  -3.674  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.138  -3.002  -2.547  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.539  -3.728  -3.745  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.953  -3.139  -4.658  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.684  -5.255  -3.773  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.832  -5.681  -5.131  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.495  -5.972  -3.084  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.197  -5.896  -3.899  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.847  -7.452  -2.875  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.286  -5.426  -1.775  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.189  -0.575  -0.358  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.716  -0.996   1.063  0.00  0.00           C+0
HETATM   50  H   UNK     0       0.321  -2.740  -4.282  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.730  -1.145  -3.604  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.846  -1.415  -4.413  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.027  -2.406  -0.340  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.181  -0.625  -0.364  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.388  -1.645   0.940  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.574  -0.716   3.037  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.522   0.786   3.276  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.553  -0.715   1.772  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.063   0.676   0.820  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.207   0.358   3.864  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.543   0.326   2.747  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.116   2.679   2.079  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.766   3.911   3.098  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.272   1.501   2.028  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.782   3.197   1.863  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.717   3.093   3.403  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.397   1.885   5.374  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.043   4.732   4.135  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.257   4.457   6.439  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.670   2.452   5.662  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.081   4.091   5.835  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.427   2.912   5.426  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.196   3.205   4.831  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.496   1.585   4.734  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.603   5.072   3.408  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.901   4.845   2.224  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.256   4.836   3.957  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.809   2.908   1.129  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.924   4.311   1.924  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.515   3.147   3.101  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.740   3.406   0.732  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.766   1.065  -2.695  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.187   1.105  -1.889  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.197   2.521  -1.894  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.748   1.594   0.569  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.420   2.955  -1.251  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.150  -1.480  -0.778  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.358  -1.061  -3.191  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.300  -1.733  -4.609  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.375  -1.445  -3.235  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.433  -0.114  -3.949  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.136  -3.419  -2.365  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.525  -3.254  -1.682  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.622  -5.499  -3.261  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.274  -5.081  -5.668  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.286  -6.415  -4.859  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.364  -6.342  -3.344  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.914  -4.860  -4.101  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.744  -7.555  -2.253  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.043  -7.972  -2.341  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.023  -7.969  -3.824  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.471  -4.877  -1.784  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.637  -0.474   1.342  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.944  -2.069   1.072  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.005  -0.834   1.871  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   48    6   53                                             
CONECT    6    7    5   54   55                                             
CONECT    7    9   29    6    8                                             
CONECT    8    7    9   56   57                                             
CONECT    9    7   10   26    8                                             
CONECT   10    9   11   58   59                                             
CONECT   11   12   10   60   61                                             
CONECT   12   11   13   23   62                                             
CONECT   13   12   14                                                       
CONECT   14   21   15   13   63                                             
CONECT   15   16   14                                                       
CONECT   16   17   15   64   65                                             
CONECT   17   19   16   18   66                                             
CONECT   18   17   67                                                       
CONECT   19   20   21   17   68                                             
CONECT   20   19   69                                                       
CONECT   21   22   14   19   70                                             
CONECT   22   21   71                                                       
CONECT   23   26   24   25   12                                             
CONECT   24   23   72   73   74                                             
CONECT   25   23   75   76   77                                             
CONECT   26   27   23    9   78                                             
CONECT   27   26   28   79   80                                             
CONECT   28   27   29   81                                                  
CONECT   29   28    7   30                                                  
CONECT   30   31   29   48   32                                             
CONECT   31   30   82   83   84                                             
CONECT   32   33   30   34   85                                             
CONECT   33   32   86                                                       
CONECT   34   36   35   32                                                  
CONECT   35   34                                                            
CONECT   36   34   37   87   48                                             
CONECT   37   39   36   38   88                                             
CONECT   38   37   89   90   91                                             
CONECT   39   37   40   92   93                                             
CONECT   40   39   42   41                                                  
CONECT   41   40                                                            
CONECT   42   40   44   43   94                                             
CONECT   43   42   95                                                       
CONECT   44   42   45   46   47                                             
CONECT   45   44   96   97   98                                             
CONECT   46   44   99  100  101                                             
CONECT   47   44  102                                                       
CONECT   48   49    5   30   36                                             
CONECT   49   48  103  104  105                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  220    0
END

RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
   -0.0789   -1.8589   -3.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -2.2653   -2.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.3391   -1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -1.2539   -1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -1.3494   -0.5845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6868   -0.8220    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.4361    1.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8220    0.2618    2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    1.0301    1.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6254    0.3785    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.7766    2.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    2.2975    3.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5558    2.5994    4.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    3.0037    3.7087 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5281    1.9858    2.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    2.3580    2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487    2.7204    3.7541 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0255    1.5486    4.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    3.7597    4.6423 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8343    3.9353    5.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    3.3240    4.9972 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0120    4.3809    5.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    2.9896    3.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7243    2.6484    4.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    4.5213    3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    2.5613    2.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0441    3.2386    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016    2.6989    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.4378    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.9794   -0.4834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2307    1.4273   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    1.5698   -0.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4764    2.8635   -1.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    0.5439   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    0.8069   -1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -0.8271   -1.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2490   -1.4645   -2.7073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4093   -1.1726   -3.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -3.0018   -2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -3.7279   -3.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆O₁₂

Average Mass

692.8430 Da

Monoisotopic Mass

692.37718 Da

IUPAC Name

(1S,3R,6S,8R,12S,13R,15S,16R,17S)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C(=O)[C@]([H])(O[H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H56O12/c1-17(13-19(39)29(44)33(5,6)46)25-27(42)30(45)34(7)22-10-9-21-32(3,4)23(49-31-28(43)26(41)20(40)15-47-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)48-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-46H,9,11-16H2,1-8H3/t17-,20+,21+,23+,24+,25-,26+,28-,29-,30+,31+,34-,35-,36-,37+/m1/s1

InChI Key

NFOOVHOBJKNSCB-MDIWWLNDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea simplex	JEOL database	Kusano, A., et al, Chem. Pharm. Bull. 49, 437 (2001)
Cimicifuga simplex WORMSK.	Plant	KNApSAcK

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	2.14	ALOGPS
logP	0.77	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	174.82 m³·mol⁻¹	ChemAxon
Polarizability	75.07 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

Not Available

References

General References

Kusano, A., et al. (2001). Kusano, A., et al, Chem. Pharm. Bull. 49, 437 (2001). Chem. Pharm. Bull..

Showing NP-Card for Bugbanoside C (NP0025675)

MOL for NP0025675 (Bugbanoside C)

3D MOL for NP0025675 (Bugbanoside C)

3D SDF for NP0025675 (Bugbanoside C)

3D-SDF for NP0025675 (Bugbanoside C)

PDB for NP0025675 (Bugbanoside C)

3D PDB for NP0025675 (Bugbanoside C)

SMILES for NP0025675 (Bugbanoside C)

INCHI for NP0025675 (Bugbanoside C)

Structure for NP0025675 (Bugbanoside C)

3D Structure for NP0025675 (Bugbanoside C)