NP-MRD: Showing NP-Card for (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+ (NP0030714)

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Record Information

Version

2.0

Created at

2021-06-19 21:59:39 UTC

Updated at

2021-06-29 23:58:51 UTC

NP-MRD ID

NP0030714

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+

Provided By

JEOL Database JEOL Logo

Description

(9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+ is found in Caralluma negevensis. (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+ was first documented in 2003 (Bader, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123593D          

 77 79  0  0  0  0            999 V2000
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   -2.9338    1.6383    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
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    5.6154    3.6745   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    3.0332   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    2.9493   -3.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 34 35  1  0
 36 37  1  0
 32 33  1  0
 20 21  1  0
  4  3  1  0
 28 30  1  0
 30 22  1  0
  4  6  1  0
  3  2  2  0
  2 11  1  0
  8  6  1  0
  8 11  1  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
 26 28  1  0
 30 31  1  0
  8  9  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
  4  5  2  0
 17 36  1  0
  2  1  1  0
 36 34  1  0
  8 10  1  0
 34 32  1  0
  6  7  1  0
 32 19  1  0
 11 50  1  1
 14 16  1  0
 19 18  1  0
 14 15  1  0
 28 29  1  0
 26 27  1  0
 24 25  1  0
 22 21  1  0
 19 20  1  0
 17 16  1  0
 31 71  1  0
 29 69  1  0
 28 68  1  6
 27 67  1  0
 26 66  1  1
 22 61  1  1
 30 70  1  1
 25 63  1  0
 25 64  1  0
 25 65  1  0
 24 62  1  6
 17 57  1  6
 32 72  1  1
 34 74  1  6
 35 75  1  0
 36 76  1  1
 37 77  1  0
 20 59  1  0
 20 60  1  0
 19 58  1  6
 33 73  1  0
  3 41  1  0
  6 42  1  6
 12 51  1  0
 13 52  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 14 53  1  6
  1 38  1  0
  1 39  1  0
  1 40  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
  7 43  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
M  END


  Mrv1652306192123593D          

 77 79  0  0  0  0            999 V2000
   -1.9035    2.3962    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    1.6383    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    2.1781    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    1.4499   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    2.0471   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884    0.0007   -1.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6095   -0.0129   -2.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763   -0.6893   -0.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3746   -2.0320   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -1.0319    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.2475   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6726    0.3780   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.1587   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    0.2407   -2.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0906    0.4469   -3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    1.3612   -2.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    0.9879   -2.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8107    0.4093   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    0.0261   -0.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0514   -0.6362    1.0359 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2882   -1.8481    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -2.4717    2.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3013   -1.6866    3.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.4838    2.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2438   -0.6019    3.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -2.8225    2.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0759   -2.6351    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -3.7121    1.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4057   -5.0007    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -3.8602    1.9714 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2195   -4.6224    1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.2525   -0.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4036    0.8739    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    1.9678   -1.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8149    3.1761   -1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    2.2803   -2.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6366    2.8678   -3.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    2.5672    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    3.3739    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261    1.8332    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    3.1750    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -0.5487   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    0.4423   -3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.5395   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -1.9057   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.7066   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -0.1465    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -1.5223    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048   -1.7174    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -0.2005    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.6744   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -0.1166   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.6970   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.4070   -4.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -0.3587   -4.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.4750   -4.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    0.2797   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -0.7203   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    0.0427    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -0.8830    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -2.6100    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.9301    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.3709    3.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.3404    3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -1.0865    4.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   -3.3343    3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -3.5326    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -3.3095    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -5.5916    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -4.4348    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -3.9824    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    1.9493    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9401    1.6773   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    1.3595   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    3.6745   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    3.0332   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    2.9493   -3.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 32 33  1  0  0  0  0
 20 21  1  0  0  0  0
  4  3  1  0  0  0  0
 28 30  1  0  0  0  0
 30 22  1  0  0  0  0
  4  6  1  0  0  0  0
  3  2  2  0  0  0  0
  2 11  1  0  0  0  0
  8  6  1  0  0  0  0
  8 11  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  1  0  0  0  0
 30 31  1  0  0  0  0
  8  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4  5  2  0  0  0  0
 17 36  1  0  0  0  0
  2  1  1  0  0  0  0
 36 34  1  0  0  0  0
  8 10  1  0  0  0  0
 34 32  1  0  0  0  0
  6  7  1  0  0  0  0
 32 19  1  0  0  0  0
 11 50  1  1  0  0  0
 14 16  1  0  0  0  0
 19 18  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 22 21  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  0  0  0  0
 31 71  1  0  0  0  0
 29 69  1  0  0  0  0
 28 68  1  6  0  0  0
 27 67  1  0  0  0  0
 26 66  1  1  0  0  0
 22 61  1  1  0  0  0
 30 70  1  1  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 24 62  1  6  0  0  0
 17 57  1  6  0  0  0
 32 72  1  1  0  0  0
 34 74  1  6  0  0  0
 35 75  1  0  0  0  0
 36 76  1  1  0  0  0
 37 77  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 19 58  1  6  0  0  0
 33 73  1  0  0  0  0
  3 41  1  0  0  0  0
  6 42  1  6  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 14 53  1  6  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  7 43  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)C([H])=C(C([H])([H])[H])[C@]([H])(C(\[H])=C(/[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O12/c1-10-8-14(26)22(33)25(4,5)13(10)7-6-11(2)35-24-21(32)19(30)17(28)15(37-24)9-34-23-20(31)18(29)16(27)12(3)36-23/h6-8,11-13,15-24,27-33H,9H2,1-5H3/b7-6+/t11-,12-,13+,15-,16-,17-,18+,19+,20-,21-,22-,23+,24-/m1/s1

> <INCHI_KEY>
VGNHSOBGUFGEIC-ZMJBCZELSA-N

> <FORMULA>
C25H40O12

> <MOLECULAR_WEIGHT>
532.583

> <EXACT_MASS>
532.251976728

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.3006542570088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,6S)-6-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.9434359053333349

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.365286636533853

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.879004155595341

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
128.32820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,6S)-6-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
   -1.9035    2.3962    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    1.6383    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    2.1781    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    1.4499   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    2.0471   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884    0.0007   -1.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6095   -0.0129   -2.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763   -0.6893   -0.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3746   -2.0320   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -1.0319    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.2475   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6726    0.3780   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.1587   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    0.2407   -2.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0906    0.4469   -3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    1.3612   -2.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    0.9879   -2.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8107    0.4093   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    0.0261   -0.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0514   -0.6362    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -1.8481    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -2.4717    2.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3013   -1.6866    3.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.4838    2.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2438   -0.6019    3.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -2.8225    2.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0759   -2.6351    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -3.7121    1.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4057   -5.0007    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -3.8602    1.9714 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2195   -4.6224    1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.2525   -0.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4036    0.8739    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    1.9678   -1.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8149    3.1761   -1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    2.2803   -2.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6366    2.8678   -3.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    2.5672    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    3.3739    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261    1.8332    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    3.1750    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -0.5487   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    0.4423   -3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.5395   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -1.9057   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -2.7066   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -0.1465    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -1.5223    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048   -1.7174    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -0.2005    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.6744   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -0.1166   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.6970   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.4070   -4.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -0.3587   -4.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.4750   -4.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    0.2797   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -0.7203   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    0.0427    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -0.8830    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -2.6100    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.9301    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.3709    3.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.3404    3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -1.0865    4.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   -3.3343    3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -3.5326    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -3.3095    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -5.5916    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -4.4348    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -3.9824    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    1.9493    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9401    1.6773   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    1.3595   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    3.6745   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    3.0332   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    2.9493   -3.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 34 35  1  0
 36 37  1  0
 32 33  1  0
 20 21  1  0
  4  3  1  0
 28 30  1  0
 30 22  1  0
  4  6  1  0
  3  2  2  0
  2 11  1  0
  8  6  1  0
  8 11  1  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
 26 28  1  0
 30 31  1  0
  8  9  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
  4  5  2  0
 17 36  1  0
  2  1  1  0
 36 34  1  0
  8 10  1  0
 34 32  1  0
  6  7  1  0
 32 19  1  0
 11 50  1  1
 14 16  1  0
 19 18  1  0
 14 15  1  0
 28 29  1  0
 26 27  1  0
 24 25  1  0
 22 21  1  0
 19 20  1  0
 17 16  1  0
 31 71  1  0
 29 69  1  0
 28 68  1  6
 27 67  1  0
 26 66  1  1
 22 61  1  1
 30 70  1  1
 25 63  1  0
 25 64  1  0
 25 65  1  0
 24 62  1  6
 17 57  1  6
 32 72  1  1
 34 74  1  6
 35 75  1  0
 36 76  1  1
 37 77  1  0
 20 59  1  0
 20 60  1  0
 19 58  1  6
 33 73  1  0
  3 41  1  0
  6 42  1  6
 12 51  1  0
 13 52  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 14 53  1  6
  1 38  1  0
  1 39  1  0
  1 40  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
  7 43  1  0
 15 54  1  0
 15 55  1  0
 15 56  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      -1.904   2.396   1.088  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.934   1.638   0.295  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.135   2.178   0.029  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.148   1.450  -0.766  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.161   2.047  -1.137  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.888   0.001  -1.180  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.609  -0.013  -2.580  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.776  -0.689  -0.351  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.375  -2.032  -1.004  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.353  -1.032   1.051  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.531   0.248  -0.175  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.673   0.378  -1.420  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.346   0.159  -1.442  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.583   0.241  -2.624  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.091   0.447  -3.979  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.448   1.361  -2.417  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.780   0.988  -2.052  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.811   0.409  -0.751  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.138   0.026  -0.347  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.051  -0.636   1.036  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.288  -1.848   0.927  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.103  -2.472   2.204  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.301  -1.687   3.086  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.961  -1.484   2.613  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.244  -0.602   3.629  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.237  -2.822   2.421  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.076  -2.635   1.887  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.040  -3.712   1.472  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.406  -5.001   1.391  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.478  -3.860   1.971  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.220  -4.622   1.004  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.061   1.252  -0.302  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.404   0.874   0.010  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.045   1.968  -1.653  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.815   3.176  -1.552  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.614   2.280  -2.078  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.637   2.868  -3.388  0.00  0.00           O+0
HETATM   38  H   UNK     0      -1.002   2.567   0.491  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.275   3.374   1.414  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.626   1.833   1.985  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.415   3.175   0.350  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.828  -0.549  -1.039  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.361   0.442  -3.008  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.601  -2.539  -0.418  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.987  -1.906  -2.020  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.236  -2.707  -1.070  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.703  -0.147   1.591  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.601  -1.522   1.678  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.205  -1.717   0.968  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.915  -0.201   0.618  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.187   0.674  -2.330  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.148  -0.117  -0.512  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.151  -0.697  -2.676  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.617   1.407  -4.024  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.796  -0.359  -4.207  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.666   0.475  -4.772  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.161   0.280  -2.800  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.514  -0.720  -1.059  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.553   0.043   1.737  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.050  -0.883   1.413  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.089  -2.610   2.663  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.991  -0.930   1.666  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.778  -0.371   3.314  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.786   0.340   3.764  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.208  -1.087   4.611  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.122  -3.334   3.385  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.373  -3.533   1.632  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.016  -3.309   0.452  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.071  -5.592   0.984  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.477  -4.435   2.905  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.486  -3.982   0.313  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.731   1.949   0.480  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.940   1.677  -0.154  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.550   1.359  -2.414  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.615   3.675  -2.371  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.181   3.033  -1.407  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.695   2.949  -3.645  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3   11    1                                                  
CONECT    3    4    2   41                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    8    7   42                                             
CONECT    7    6   43                                                       
CONECT    8    6   11    9   10                                             
CONECT    9    8   44   45   46                                             
CONECT   10    8   47   48   49                                             
CONECT   11    2    8   12   50                                             
CONECT   12   11   13   51                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   16   15   53                                             
CONECT   15   14   54   55   56                                             
CONECT   16   14   17                                                       
CONECT   17   18   36   16   57                                             
CONECT   18   17   19                                                       
CONECT   19   32   18   20   58                                             
CONECT   20   21   19   59   60                                             
CONECT   21   20   22                                                       
CONECT   22   30   23   21   61                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25   62                                             
CONECT   25   24   63   64   65                                             
CONECT   26   24   28   27   66                                             
CONECT   27   26   67                                                       
CONECT   28   30   26   29   68                                             
CONECT   29   28   69                                                       
CONECT   30   28   22   31   70                                             
CONECT   31   30   71                                                       
CONECT   32   33   34   19   72                                             
CONECT   33   32   73                                                       
CONECT   34   35   36   32   74                                             
CONECT   35   34   75                                                       
CONECT   36   37   17   34   76                                             
CONECT   37   36   77                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

RDKit          3D

77 79  0  0  0  0  0  0  0  0999 V2000
   -1.9035    2.3962    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    1.6383    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    2.1781    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    1.4499   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    2.0471   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884    0.0007   -1.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6095   -0.0129   -2.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763   -0.6893   -0.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3746   -2.0320   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -1.0319    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.2475   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6726    0.3780   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.1587   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    0.2407   -2.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0906    0.4469   -3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    1.3612   -2.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    0.9879   -2.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8107    0.4093   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    0.0261   -0.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0514   -0.6362    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -1.8481    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -2.4717    2.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3013   -1.6866    3.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.4838    2.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2438   -0.6019    3.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -2.8225    2.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0759   -2.6351    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -3.7121    1.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4057   -5.0007    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -3.8602    1.9714 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2195   -4.6224    1.0041 O   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

C₂₅H₄₀O₁₂

Average Mass

532.5830 Da

Monoisotopic Mass

532.25198 Da

IUPAC Name

(4S,6S)-6-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

Traditional Name

(4S,6S)-6-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=O)C([H])=C(C([H])([H])[H])[C@]([H])(C(\[H])=C(/[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H40O12/c1-10-8-14(26)22(33)25(4,5)13(10)7-6-11(2)35-24-21(32)19(30)17(28)15(37-24)9-34-23-20(31)18(29)16(27)12(3)36-23/h6-8,11-13,15-24,27-33H,9H2,1-5H3/b7-6+/t11-,12-,13+,15-,16-,17-,18+,19+,20-,21-,22-,23+,24-/m1/s1

InChI Key

VGNHSOBGUFGEIC-ZMJBCZELSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Caralluma negevensis	JEOL database	Bader, A., et al., Phytochemistry 62, 1277 (2003)

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	-0.52	ALOGPS
logP	-0.94	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.33 m³·mol⁻¹	ChemAxon
Polarizability	54.3 Å³	ChemAxon
Number of Rings	3	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

Bader, A., et al. (2003). Bader, A., et al., Phytochemistry 62, 1277 (2003) . Phytochem..

Showing NP-Card for (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+ (NP0030714)

MOL for NP0030714 ( (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+)

3D MOL for NP0030714 ( (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+)

3D SDF for NP0030714 ( (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+)

3D-SDF for NP0030714 ( (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+)

PDB for NP0030714 ( (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+)

3D PDB for NP0030714 ( (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+)

SMILES for NP0030714 ( (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+)

INCHI for NP0030714 ( (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+)

Structure for NP0030714 ( (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+)

3D Structure for NP0030714 ( (9R)-2beta,9-dihydroxymegastigma-4,7-dien-3-one 9-O-alpha-L-rhamnopyrano+)