NP-MRD: Showing NP-Card for torvoside Q (NP0042616)

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Record Information

Version

2.0

Created at

2021-06-21 00:14:18 UTC

Updated at

2021-06-30 00:17:48 UTC

NP-MRD ID

NP0042616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

torvoside Q

Provided By

JEOL Database JEOL Logo

Description

torvoside Q is found in Solanum torvum. torvoside Q was first documented in 2013 (Lee, C.-L., et al.). Based on a literature review very few articles have been published on (1'R,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-19'-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102143D          

114121  0  0  0  0            999 V2000
   -2.4508   -5.2753    7.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -3.8456    7.0963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7044   -3.5077    7.1106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4164   -2.1198    7.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691   -1.2387    6.6927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4600   -1.4856    5.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -0.8109    4.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6278   -0.3953    3.2412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1059    1.0378    3.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4457    1.9333    2.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0195    1.3056    0.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2105    2.2233   -0.5106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3972    1.6105   -1.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    0.9664   -2.5219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2283   -0.0862   -1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.7196   -2.6883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9297   -1.7530   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -1.3669   -3.9171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5575   -1.8856   -4.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.3430   -4.6717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1606   -1.0440   -5.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.8343   -6.9828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4403   -1.5419   -7.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -1.4752   -8.5934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4529   -0.0954   -8.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -1.9686   -9.5801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6326   -3.3866   -9.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -1.3096   -9.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5498    0.0522   -9.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -1.3610   -7.8521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1133   -0.5656   -7.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.4103   -3.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9069    1.4789   -4.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    3.5885   -0.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3885    4.4948   -1.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1582    5.7964   -1.2992 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9809    6.6469   -2.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    6.5263   -0.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7575    5.6189    1.1971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0488    4.2996    1.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5541    4.6584    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    3.3307    2.2334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1290    3.9285    3.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1170    2.9507    4.7875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5970    1.6104    4.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1321    1.8318    4.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    0.4706    5.5126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8850    0.2240    6.8169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0293    0.5080    8.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -1.4444    7.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -0.5566    7.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954   -2.8347    7.9179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5136   -5.5288    7.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8915   -5.9887    6.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -3.7798    6.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -4.0326    7.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -3.8451    6.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.4665    4.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.0375    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -0.4602    2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    0.9659    3.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    2.0409    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    1.0459    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    0.3544    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    2.3691   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    1.7284   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    0.0277   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -2.2503   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -2.5132   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -1.2745   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.2116   -3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -2.0640   -5.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3546    0.2434   -7.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -2.1781   -8.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -0.0776   -9.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    0.6982   -8.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.1639   -8.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -1.7911  -10.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -3.8113   -9.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -1.8212   -9.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    0.4203   -9.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -2.3911   -7.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.4846   -6.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -0.2595   -3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    1.9649   -3.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    3.3834   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    3.9898   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    4.7034   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    5.5721   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    6.8753   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    6.9522   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    7.3913    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    5.3785    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    6.1928    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    5.2441    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    5.2626    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    3.7766    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1715    4.2600    3.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    4.8189    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    2.7909    4.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    3.4079    5.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    2.4391    3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    2.3657    5.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9539    0.5783    5.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2389    1.5693    8.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.0673    8.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.2645    8.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -2.8528    8.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -3.0471    7.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 38 36  1  0  0  0  0
 22 21  1  0  0  0  0
 26 27  1  0  0  0  0
 14 32  1  0  0  0  0
 32 20  1  0  0  0  0
 38 39  1  0  0  0  0
 36 35  1  0  0  0  0
 35 34  1  0  0  0  0
 40 39  1  0  0  0  0
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 20 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  1  0  0  0  0
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 34 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 15 14  1  0  0  0  0
 42 10  1  0  0  0  0
 10  9  1  0  0  0  0
 18 19  1  0  0  0  0
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 43 42  1  0  0  0  0
 20 21  1  0  0  0  0
 40 41  1  6  0  0  0
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 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
 45  9  1  0  0  0  0
 28 29  1  0  0  0  0
 12 13  1  0  0  0  0
  9  8  1  0  0  0  0
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M  END

     RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
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   -2.2025   -3.8456    7.0963 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4164   -2.1198    7.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691   -1.2387    6.6927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4600   -1.4856    5.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6278   -0.3953    3.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    1.0378    3.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4457    1.9333    2.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0195    1.3056    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    2.2233   -0.5106 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9297   -1.7530   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -1.3669   -3.9171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5575   -1.8856   -4.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.3430   -4.6717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1606   -1.0440   -5.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102143D          

114121  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0042616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6=O)[C@@]([H])(C([H])([H])[H])[C@]45[H])[C@]3([H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-26,28-36,40,42-46H,7-15H2,1-6H3/t16-,17-,18-,19+,20-,21+,22-,23-,24+,25-,26-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39-/m0/s1

> <INCHI_KEY>
CEBUHNCMGVNBCW-GZBYIKTJSA-N

> <FORMULA>
C39H62O13

> <MOLECULAR_WEIGHT>
738.912

> <EXACT_MASS>
738.419042056

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.7469702649554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-19'-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3-one

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
2.293594345

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.483479977976646

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.954407363196678

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909907093708814

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999998

> <JCHEM_REFRACTIVITY>
183.1764000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-19'-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
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   -1.4939   -3.8113   -9.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3983    0.4203   -9.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8135    3.9898   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    4.7034   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    5.5721   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    6.8753   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    6.9522   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    7.3913    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    5.3785    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    6.1928    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    5.2441    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    5.2626    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    3.7766    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    3.1572    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    4.2600    3.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    4.8189    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    2.7909    4.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    3.4079    5.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    2.4391    3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    2.3657    5.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    0.8922    4.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    0.5783    5.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.8955    6.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    1.5693    8.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.0673    8.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.2645    8.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -2.8528    8.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -3.0471    7.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 38 36  1  0
 22 21  1  0
 26 27  1  0
 14 32  1  0
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  9  8  1  0
  8  7  1  0
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  9 62  1  1
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  7 59  1  6
 47108  1  1
  5 50  1  0
 48 49  1  0
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 34 88  1  1
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 42100  1  1
  2  3  1  0
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 24 25  1  0
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 16 17  1  0
 14 13  1  0
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 24 76  1  1
 22 75  1  1
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 43101  1  0
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 44103  1  0
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  8 60  1  0
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 25 79  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.451  -5.275   7.567  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.203  -3.846   7.096  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.704  -3.508   7.111  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.416  -2.120   7.289  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.369  -1.239   6.693  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.460  -1.486   5.283  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.355  -0.811   4.691  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.628  -0.395   3.241  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.106   1.038   3.212  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.446   1.933   2.015  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.020   1.306   0.696  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.211   2.223  -0.511  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.397   1.611  -1.656  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.549   0.966  -2.522  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.228  -0.086  -1.851  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.200  -0.720  -2.688  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.930  -1.753  -1.836  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.539  -1.367  -3.917  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.558  -1.886  -4.779  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.673  -0.343  -4.672  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.161  -1.044  -5.619  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.228  -0.834  -6.983  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.440  -1.542  -7.229  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.886  -1.475  -8.593  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.453  -0.095  -8.919  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.804  -1.969  -9.580  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.633  -3.387  -9.422  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.556  -1.310  -9.334  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.550   0.052  -9.782  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.928  -1.361  -7.852  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.113  -0.566  -7.648  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.251   0.410  -3.712  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.907   1.479  -4.418  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.468   3.588  -0.274  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.389   4.495  -1.516  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.158   5.796  -1.299  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.981   6.647  -2.427  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.724   6.526  -0.033  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.758   5.619   1.197  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.049   4.300   1.022  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.554   4.658   0.924  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.216   3.331   2.233  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.129   3.929   3.624  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.117   2.951   4.787  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.597   1.610   4.563  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.132   1.832   4.611  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.125   0.471   5.513  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.885   0.224   6.817  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.029   0.508   8.049  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.744  -1.444   7.376  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.588  -0.557   7.514  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.995  -2.835   7.918  0.00  0.00           C+0
HETATM   53  H   UNK     0      -3.514  -5.529   7.493  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.143  -5.410   8.610  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.892  -5.989   6.953  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.550  -3.780   6.056  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.196  -4.033   7.927  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.233  -3.845   6.180  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.523  -1.466   4.744  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.082  -1.038   2.542  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.691  -0.460   2.987  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.995   0.966   3.244  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.532   2.041   1.950  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.085   1.046   0.756  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.500   0.354   0.535  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.284   2.369  -0.680  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.260   1.728  -2.867  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.939   0.028  -3.007  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.727  -2.250  -2.396  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.234  -2.513  -1.463  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.372  -1.274  -0.955  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.910  -2.212  -3.610  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.129  -2.064  -5.645  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.316   0.374  -5.200  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.355   0.243  -7.142  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.727  -2.178  -8.643  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.882  -0.078  -9.926  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.705   0.698  -8.853  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.240   0.164  -8.203  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.132  -1.791 -10.611  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.494  -3.811  -9.580  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.334  -1.821  -9.913  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.398   0.420  -9.455  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.170  -2.391  -7.563  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.204  -0.485  -6.676  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.044  -0.260  -3.357  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.410   1.965  -3.735  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.542   3.383  -0.135  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.814   3.990  -2.392  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.653   4.703  -1.788  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.229   5.572  -1.234  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.038   6.875  -2.488  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.278   6.952  -0.168  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.379   7.391   0.129  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.805   5.378   1.423  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.379   6.193   2.051  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.879   5.244   1.790  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.782   5.263   0.041  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.197   3.777   0.868  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.304   3.157   2.257  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.172   4.260   3.650  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.482   4.819   3.808  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.199   2.791   4.883  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.211   3.408   5.729  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.502   2.439   3.781  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.422   2.366   5.523  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.692   0.892   4.587  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.954   0.578   5.691  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.742   0.896   6.886  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.239   1.569   8.089  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.902  -0.067   8.044  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.577   0.265   8.966  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.693  -2.853   8.971  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.068  -3.047   7.854  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1   52    3   56                                             
CONECT    3    2    4   57   58                                             
CONECT    4    3    5                                                       
CONECT    5   48   50    4    6                                             
CONECT    6    7    5                                                       
CONECT    7    8   47    6   59                                             
CONECT    8    9    7   60   61                                             
CONECT    9   10   45    8   62                                             
CONECT   10   11   42    9   63                                             
CONECT   11   12   10   64   65                                             
CONECT   12   34   11   13   66                                             
CONECT   13   12   14                                                       
CONECT   14   32   15   13   67                                             
CONECT   15   16   14                                                       
CONECT   16   18   15   17   68                                             
CONECT   17   16   69   70   71                                             
CONECT   18   20   16   19   72                                             
CONECT   19   18   73                                                       
CONECT   20   32   18   21   74                                             
CONECT   21   22   20                                                       
CONECT   22   21   23   30   75                                             
CONECT   23   24   22                                                       
CONECT   24   26   23   25   76                                             
CONECT   25   24   77   78   79                                             
CONECT   26   27   28   24   80                                             
CONECT   27   26   81                                                       
CONECT   28   29   30   26   82                                             
CONECT   29   28   83                                                       
CONECT   30   28   22   31   84                                             
CONECT   31   30   85                                                       
CONECT   32   14   20   33   86                                             
CONECT   33   32   87                                                       
CONECT   34   35   40   12   88                                             
CONECT   35   36   34   89   90                                             
CONECT   36   38   35   37   91                                             
CONECT   37   36   92                                                       
CONECT   38   36   39   93   94                                             
CONECT   39   38   40   95   96                                             
CONECT   40   39   34   42   41                                             
CONECT   41   40   97   98   99                                             
CONECT   42   40   10   43  100                                             
CONECT   43   44   42  101  102                                             
CONECT   44   43   45  103  104                                             
CONECT   45   44    9   47   46                                             
CONECT   46   45  105  106  107                                             
CONECT   47   45    7   48  108                                             
CONECT   48    5   47   49  109                                             
CONECT   49   48  110  111  112                                             
CONECT   50    5   52   51                                                  
CONECT   51   50                                                            
CONECT   52   50    2  113  114                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  242    0
END

RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₃

Average Mass

738.9120 Da

Monoisotopic Mass

738.41904 Da

IUPAC Name

(1'R,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-19'-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6=O)[C@@]([H])(C([H])([H])[H])[C@]45[H])[C@]3([H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C39H62O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-26,28-36,40,42-46H,7-15H2,1-6H3/t16-,17-,18-,19+,20-,21+,22-,23-,24+,25-,26-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39-/m0/s1

InChI Key

CEBUHNCMGVNBCW-GZBYIKTJSA-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
Solanum torvum	JEOL database	Lee, C.-L., et al, Phytochem. 95, 315 (2013)

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	1.12	ALOGPS
logP	2.29	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	183.18 m³·mol⁻¹	ChemAxon
Polarizability	81.75 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73213068

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, C.-L., et al. (2013). Lee, C.-L., et al, Phytochem. 95, 315 (2013). Phytochem..

Showing NP-Card for torvoside Q (NP0042616)

MOL for NP0042616 (torvoside Q)

3D MOL for NP0042616 (torvoside Q)

3D SDF for NP0042616 (torvoside Q)

3D-SDF for NP0042616 (torvoside Q)

PDB for NP0042616 (torvoside Q)

3D PDB for NP0042616 (torvoside Q)

SMILES for NP0042616 (torvoside Q)

INCHI for NP0042616 (torvoside Q)

Structure for NP0042616 (torvoside Q)

3D Structure for NP0042616 (torvoside Q)