NP-MRD: Showing NP-Card for 25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside (NP0035038)

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Record Information

Version

2.0

Created at

2021-06-20 18:35:49 UTC

Updated at

2021-06-30 00:05:47 UTC

NP-MRD ID

NP0035038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3337639 belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside is found in Cimicifuga fetida. 25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside was first documented in 2010 (Nian, Y., et al.). Based on a literature review very few articles have been published on CHEMBL3337639.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120353D          

110117  0  0  0  0            999 V2000
    5.2498    0.6238  -11.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637    0.8419  -10.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047    1.2703  -10.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    0.5151   -9.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.6353   -7.7322 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7555   -0.0433   -6.7625 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7465    0.8811   -6.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    1.8885   -5.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3210    1.4026   -4.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    1.1925   -3.5376 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7740   -0.3163   -3.4763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4500   -0.6350   -2.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3971   -0.0214   -1.4026 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4549   -0.6142   -0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8309   -1.5757    5.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5819   -0.9454    4.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -0.6454    3.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1025   -0.1210    3.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378   -0.6756    4.3768 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3761    1.4231    5.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    1.2799    4.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -0.0642    6.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755   -0.9848    6.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7250    0.3605    2.8342 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0393    1.7909    0.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6116    1.4995   -1.4546 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9808    1.8688   -2.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1958    1.4582   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2560    2.5648   -7.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    1.2884  -11.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3391   -1.7237   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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M  END

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
    5.2498    0.6238  -11.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637    0.8419  -10.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047    1.2703  -10.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120353D          

110117  0  0  0  0            999 V2000
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    3.9773    3.6733   -2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4415    1.8394   -5.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2514    2.7609   -7.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    2.2803   -8.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]23O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[C@@]44C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@]12C([H])([H])[H])[C@]([H])(O3)C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O11/c1-19-16-22-30(34(6,7)48-21(3)41)50-39(49-22)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(43)27(42)23(17-45-31)46-20(2)40)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22-,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1

> <INCHI_KEY>
RLSVGEYEJKPANX-SDUBGERUSA-N

> <FORMULA>
C39H60O11

> <MOLECULAR_WEIGHT>
704.898

> <EXACT_MASS>
704.413562752

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.28597621247278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-9-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-22-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.865681504666664

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.918493331275805

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.173797546138722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6874558391084786

> <JCHEM_POLAR_SURFACE_AREA>
150.21

> <JCHEM_REFRACTIVITY>
177.79840000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-9-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-22-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
    5.2498    0.6238  -11.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637    0.8419  -10.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047    1.2703  -10.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    0.5151   -9.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.6353   -7.7322 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7555   -0.0433   -6.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.8811   -6.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    1.8885   -5.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3210    1.4026   -4.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    1.1925   -3.5376 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7740   -0.3163   -3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -0.6350   -2.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.0214   -1.4026 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9574   -0.8578   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.6142   -0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4295   -1.7971   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -2.4376    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -1.7130    1.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1042   -2.1723    2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -1.9476    2.5394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7325   -3.2010    3.4422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9949   -4.4835    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -3.0088    4.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -1.5757    5.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5819   -0.9454    4.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -0.6454    3.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1025   -0.1210    3.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378   -0.6756    4.3768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4475    0.4517    5.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3761    1.4231    5.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    1.2799    4.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -0.0642    6.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755   -0.9848    6.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5840   -1.2834    7.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932   -1.5161    5.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    0.3605    2.8342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2057    1.7042    2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.1632    1.4035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855    0.2587    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    0.3121    0.8213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0393    1.7909    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    2.1891   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    1.4995   -1.4546 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9808    1.8688   -2.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1958    1.4582   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    3.4006   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    2.3617   -5.8795 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8617    3.7599   -5.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    2.1214   -7.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2560    2.5648   -7.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    1.2884  -11.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9271    0.8500  -12.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -0.4210  -11.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    0.0826   -7.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -0.8874   -7.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.4277   -5.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    2.7448   -5.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    1.6456   -4.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -0.8204   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.7352   -4.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.2459   -3.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -1.7237   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546   -0.3772    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -1.8538   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -1.4699   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -2.6044   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -2.4965   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -3.4841    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -3.2608    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -1.9422    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -1.7272    3.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -1.9917    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -3.3336    3.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -4.7159    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124   -5.3350    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -4.4033    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -3.7000    5.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015   -3.3038    4.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -1.6072    6.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6500    0.9087    6.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    1.9285    4.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336    2.1937    6.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    1.8214    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9729    2.0065    5.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2529    0.6477    4.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7889   -1.7358    8.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445   -0.3648    8.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4180   -1.9880    7.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    0.3475    3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.6331    2.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    0.0001   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    1.3412    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -0.1992    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.2366    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    2.0028   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    2.4226    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.9452    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    3.2770   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    1.8744   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.9277   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    1.7712   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    0.3774   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    3.7799   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    3.6733   -2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    3.9376   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415    1.8394   -5.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    3.9919   -6.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    2.7609   -7.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    2.2803   -8.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
 38 36  1  0
 36 26  1  0
 20 18  1  0
 20 26  1  0
  2  1  1  0
  8 47  1  0
 11 12  1  0
 10 44  1  0
 44 43  1  0
 13 12  1  6
 20 21  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 21  1  0
 13 43  1  0
 24 28  1  0
 47 49  1  0
 28 27  1  0
 26 27  1  1
 49  5  1  0
 28 29  1  0
  5  6  1  0
 29 30  1  0
  6  7  1  0
 29 31  1  0
 13 15  1  0
 29 32  1  1
 10  9  1  0
 43 42  1  0
 44 45  1  1
 13 14  1  0
 42 41  1  0
 15 14  1  1
 41 40  1  0
 18 19  1  1
 15 40  1  0
 24 79  1  1
  7  8  1  0
 44 46  1  0
 38 39  1  6
  5  4  1  0
 36 37  1  0
 49 50  1  0
 21 22  1  0
 15 16  1  0
 20 72  1  6
 40 38  1  0
 28 80  1  6
 18 17  1  0
 32 33  1  0
 17 16  1  0
 33 34  1  0
 18 38  1  0
 33 35  2  0
 11 10  1  0
 47 48  1  0
  4  2  1  0
  8  9  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  8 57  1  1
  5 54  1  6
 49109  1  6
 50110  1  0
 47107  1  1
  6 55  1  0
  6 56  1  0
 11 59  1  0
 11 60  1  0
 10 58  1  6
 12 61  1  0
 12 62  1  0
 43100  1  6
 42 98  1  0
 42 99  1  0
 41 96  1  0
 41 97  1  0
 40 95  1  1
 17 67  1  0
 17 68  1  0
 16 65  1  0
 16 66  1  0
 36 90  1  1
 23 77  1  0
 23 78  1  0
 21 73  1  1
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 45101  1  0
 45102  1  0
 45103  1  0
 14 63  1  0
 14 64  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 46104  1  0
 46105  1  0
 46106  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 37 91  1  0
 22 74  1  0
 22 75  1  0
 22 76  1  0
 34 87  1  0
 34 88  1  0
 34 89  1  0
 48108  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.250   0.624 -11.406  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.964   0.842 -10.108  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.105   1.270 -10.003  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.159   0.515  -9.064  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.731   0.635  -7.732  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.755  -0.043  -6.763  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.747   0.881  -6.353  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.263   1.889  -5.474  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.321   1.403  -4.128  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.032   1.192  -3.538  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.774  -0.316  -3.476  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.450  -0.635  -2.793  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.397  -0.021  -1.403  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.957  -0.858  -0.283  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.455  -0.614  -0.315  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.430  -1.797  -0.731  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.343  -2.438   0.328  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.362  -1.713   1.677  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.104  -2.172   2.474  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.649  -1.948   2.539  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.732  -3.201   3.442  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.995  -4.484   2.657  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.806  -3.009   4.534  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.831  -1.576   5.100  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.582  -0.945   4.781  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.767  -0.645   3.396  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.103  -0.121   3.263  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.838  -0.676   4.377  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.447   0.452   5.264  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.376   1.423   5.790  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.468   1.280   4.464  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.080  -0.064   6.473  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.075  -0.985   6.407  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.584  -1.283   7.784  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.493  -1.516   5.390  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.725   0.361   2.834  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.206   1.704   2.851  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.426  -0.163   1.403  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.586   0.259   0.444  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.065   0.312   0.821  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.039   1.791   0.409  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.339   2.189  -0.111  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.612   1.500  -1.455  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.981   1.869  -2.127  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.196   1.458  -1.266  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.079   3.401  -2.335  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.678   2.362  -5.880  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.862   3.760  -5.595  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.918   2.121  -7.370  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.256   2.565  -7.668  0.00  0.00           O+0
HETATM   51  H   UNK     0       4.385   1.288 -11.468  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.927   0.850 -12.234  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.940  -0.421 -11.488  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.678   0.083  -7.728  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.252  -0.887  -7.245  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.278  -0.428  -5.878  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.578   2.745  -5.510  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.248   1.646  -4.161  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.601  -0.820  -2.962  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.767  -0.735  -4.489  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.616  -0.246  -3.390  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.339  -1.724  -2.768  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.555  -0.377   0.485  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.328  -1.854  -0.508  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.053  -1.470  -1.573  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.193  -2.604  -1.136  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.356  -2.497  -0.089  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.041  -3.484   0.460  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.100  -3.261   2.603  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.835  -1.942   1.968  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.053  -1.727   3.472  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.513  -1.992   1.862  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.788  -3.334   3.981  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.165  -4.716   1.986  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.112  -5.335   3.336  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.908  -4.403   2.057  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.573  -3.700   5.355  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.801  -3.304   4.181  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.981  -1.607   6.183  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.649  -1.273   3.952  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.650   0.909   6.428  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.840   1.929   4.984  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.834   2.194   6.423  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.991   1.821   3.640  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.973   2.006   5.110  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.253   0.648   4.036  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.789  -1.736   8.382  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.944  -0.365   8.254  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.418  -1.988   7.718  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.821   0.348   3.452  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.180   1.633   2.817  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.383   0.000  -0.598  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.751   1.341   0.463  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.544  -0.199   0.700  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.665   0.237   1.640  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.780   2.003  -0.370  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.282   2.423   1.270  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.102   1.945   0.636  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.350   3.277  -0.236  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.829   1.874  -2.134  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.166   1.928  -0.278  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.137   1.771  -1.733  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.257   0.377  -1.119  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.212   3.780  -2.888  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.977   3.673  -2.899  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.132   3.938  -1.382  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.441   1.839  -5.288  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.706   3.992  -6.033  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.251   2.761  -7.962  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.457   2.280  -8.588  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   49    6    4   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8                                                       
CONECT    8   47    7    9   57                                             
CONECT    9   10    8                                                       
CONECT   10   44    9   11   58                                             
CONECT   11   12   10   59   60                                             
CONECT   12   11   13   61   62                                             
CONECT   13   12   43   15   14                                             
CONECT   14   13   15   63   64                                             
CONECT   15   13   14   40   16                                             
CONECT   16   15   17   65   66                                             
CONECT   17   18   16   67   68                                             
CONECT   18   20   19   17   38                                             
CONECT   19   18   69   70   71                                             
CONECT   20   18   26   21   72                                             
CONECT   21   20   23   22   73                                             
CONECT   22   21   74   75   76                                             
CONECT   23   24   21   77   78                                             
CONECT   24   25   23   28   79                                             
CONECT   25   26   24                                                       
CONECT   26   36   20   25   27                                             
CONECT   27   28   26                                                       
CONECT   28   24   27   29   80                                             
CONECT   29   28   30   31   32                                             
CONECT   30   29   81   82   83                                             
CONECT   31   29   84   85   86                                             
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   87   88   89                                             
CONECT   35   33                                                            
CONECT   36   38   26   37   90                                             
CONECT   37   36   91                                                       
CONECT   38   36   39   40   18                                             
CONECT   39   38   92   93   94                                             
CONECT   40   41   15   38   95                                             
CONECT   41   42   40   96   97                                             
CONECT   42   43   41   98   99                                             
CONECT   43   44   13   42  100                                             
CONECT   44   10   43   45   46                                             
CONECT   45   44  101  102  103                                             
CONECT   46   44  104  105  106                                             
CONECT   47    8   49   48  107                                             
CONECT   48   47  108                                                       
CONECT   49   47    5   50  109                                             
CONECT   50   49  110                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   28                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  234    0
END

RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
    5.2498    0.6238  -11.4058 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

C₃₉H₆₀O₁₁

Average Mass

704.8980 Da

Monoisotopic Mass

704.41356 Da

IUPAC Name

2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-9-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-22-yl]propan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]23O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[C@@]44C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@]12C([H])([H])[H])[C@]([H])(O3)C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H60O11/c1-19-16-22-30(34(6,7)48-21(3)41)50-39(49-22)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(43)27(42)23(17-45-31)46-20(2)40)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22-,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1

InChI Key

RLSVGEYEJKPANX-SDUBGERUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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 cimicifuga	JEOL database	Nian, Y., et al, J. Nat. Prod. 73, 93 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
15-hydroxysteroid
Hydroxysteroid
O-glycosyl compound
Glycosyl compound
Oxepane
Ketal
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	3.82	ALOGPS
logP	3.87	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	150.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	177.8 m³·mol⁻¹	ChemAxon
Polarizability	79.29 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

58116462

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44206677

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nian, Y., et al. (2010). Nian, Y., et al, J. Nat. Prod. 73, 93 (2010). J. Nat. Prod..

Showing NP-Card for 25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside (NP0035038)

MOL for NP0035038 (25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside)

3D MOL for NP0035038 (25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside)

3D SDF for NP0035038 (25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside)

3D-SDF for NP0035038 (25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside)

PDB for NP0035038 (25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside)

3D PDB for NP0035038 (25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside)

SMILES for NP0035038 (25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside)

INCHI for NP0035038 (25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside)

Structure for NP0035038 (25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside)

3D Structure for NP0035038 (25-O-acetylcimigenol-3-O-[4'-O-acetyl]-beta-D-xylopyranoside)