NP-MRD: Showing NP-Card for (8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+ (NP0033435)

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Record Information

Version

2.0

Created at

2021-06-19 23:58:51 UTC

Updated at

2021-06-30 00:03:12 UTC

NP-MRD ID

NP0033435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+

Provided By

JEOL Database JEOL Logo

Description

(8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+ is found in Cephalotaxus koreana. (8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+ was first documented in 2007 (Yoon, K. D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101583D          

 76 79  0  0  0  0            999 V2000
   -5.7648    4.5471    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    3.1572    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760    2.4030    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    2.9154    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    2.0708    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2834   -0.1916   -0.7311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1464   -1.4498   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -2.4459   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -5.7648    4.5471    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    3.1572    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
 25 26  1  0
 23 25  1  0
 37  6  1  0
  8  9  1  0
  9 11  1  0
 11 34  1  0
 34  7  1  0
 25 28  1  0
 34 35  1  0
  6  5  2  0
 11 13  1  0
 28 19  1  0
 11 12  1  6
  5  4  1  0
  9 10  2  0
 19 20  1  0
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  4  3  2  0
 13 14  1  0
 20 21  1  0
 14 15  2  0
  3 38  1  0
 15 16  1  0
 38 37  2  0
 16 17  2  0
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 30 33  2  0
 33 14  1  0
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 26 27  1  0
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 23 24  1  0
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 24 58  1  0
 23 57  1  1
 19 52  1  1
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 25 59  1  6
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 13 48  1  0
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 33 68  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
M  END


  Mrv1652306202101583D          

 76 79  0  0  0  0            999 V2000
   -5.7648    4.5471    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    3.1572    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760    2.4030    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    2.9154    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    2.0708    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.6983    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -0.1916   -0.7311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1464   -1.4498   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -2.4459   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -3.6300   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -1.8827   -2.3898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9010   -2.6811   -3.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.9108   -3.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4818   -1.1507   -2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.0438   -2.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.7669   -2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.3002   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    1.0492   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    1.6827    0.7544 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6848    3.0647    0.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    3.8385    0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2669    5.2517   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    3.8409    1.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0871    4.5249    0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    2.4029    1.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3960    2.5133    2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.2645    2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    1.5975    1.8325 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6295    2.0859    3.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -0.9205   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.3119    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184   -2.5007    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.6415   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.5524   -2.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5537    0.5629   -3.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6481    0.0820   -4.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    0.1858    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438    1.0235    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174    0.5957    1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7427   -0.8048    1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    4.7255    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    4.9830    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    5.0435    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    3.9710    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949    2.5016   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    0.2818   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -3.6134   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -2.9585   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.5892   -4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    0.4206   -3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    1.6944   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    1.2250    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    3.4348   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.2279   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    5.7042    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    5.8971   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    4.3796    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164    4.3534    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    1.9354    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440    1.4617    3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    0.7097    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    0.6707    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    0.5518    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    2.8993    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -3.3752    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -2.6368    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -2.4156    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -2.6015   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -0.7677   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    1.3321   -3.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    1.0633   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -0.5491   -4.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320   -0.8786    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -1.3096    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737   -1.2337    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6726   -0.9653    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 39 40  1  0  0  0  0
  7  8  1  0  0  0  0
 25 26  1  0  0  0  0
 23 25  1  0  0  0  0
 37  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 34  1  0  0  0  0
 34  7  1  0  0  0  0
 25 28  1  0  0  0  0
 34 35  1  0  0  0  0
  6  5  2  0  0  0  0
 11 13  1  0  0  0  0
 28 19  1  0  0  0  0
 11 12  1  6  0  0  0
  5  4  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
 35 36  1  0  0  0  0
  4  3  2  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
 14 15  2  0  0  0  0
  3 38  1  0  0  0  0
 15 16  1  0  0  0  0
 38 37  2  0  0  0  0
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  5 45  1  0  0  0  0
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  7 46  1  6  0  0  0
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 36 72  1  0  0  0  0
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 33 68  1  0  0  0  0
 32 65  1  0  0  0  0
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 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033435

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O12/c1-14-22(30)25(37-5)23(31)26(38-14)39-19-8-6-15(10-20(19)35-3)12-28(33)17(13-29)24(40-27(28)32)16-7-9-18(34-2)21(11-16)36-4/h6-11,14,17,22-26,29-31,33H,12-13H2,1-5H3/t14-,17+,22-,23+,24+,25+,26-,28-/m0/s1

> <INCHI_KEY>
PAYAQXMXCZZONW-TZQJPHAFSA-N

> <FORMULA>
C28H36O12

> <MOLECULAR_WEIGHT>
564.584

> <EXACT_MASS>
564.220676599

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.21794887123656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S)-3-[(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methoxyphenyl)methyl]-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.0281371720000005

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.419251188912398

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757401126907876

> <JCHEM_PKA_STRONGEST_BASIC>
-2.683599766537073

> <JCHEM_POLAR_SURFACE_AREA>
162.6

> <JCHEM_REFRACTIVITY>
138.07850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S)-3-[(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methoxyphenyl)methyl]-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -5.7648    4.5471    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    3.1572    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760    2.4030    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    2.9154    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    2.0708    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.6983    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -0.1916   -0.7311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1464   -1.4498   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -2.4459   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -3.6300   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -1.8827   -2.3898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9010   -2.6811   -3.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.9108   -3.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.1507   -2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.0438   -2.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.7669   -2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.3002   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    1.0492   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    1.6827    0.7544 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6848    3.0647    0.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    3.8385    0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2669    5.2517   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    3.8409    1.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0871    4.5249    0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    2.4029    1.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3960    2.5133    2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.2645    2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    1.5975    1.8325 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6295    2.0859    3.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -0.9205   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0676   -1.6415   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8541    4.7255    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6577    3.9710    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2953    0.2818   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -3.6134   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -2.9585   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.5892   -4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    0.4206   -3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    1.6944   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    1.2250    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    3.4348   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.2279   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8147    1.9354    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440    1.4617    3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    0.7097    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    0.6707    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    0.5518    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    2.8993    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -3.3752    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1596   -2.4156    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -2.6015   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -0.7677   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5900    1.0633   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -0.5491   -4.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8737   -1.2337    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6726   -0.9653    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  1  0
 39 40  1  0
  7  8  1  0
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 27 60  1  0
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 27 62  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      -5.765   4.547   2.133  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.017   3.157   1.988  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.076   2.403   1.332  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.902   2.915   0.772  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.001   2.071   0.118  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.256   0.698   0.011  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.283  -0.192  -0.731  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.146  -1.450  -0.053  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.016  -2.446  -0.975  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.892  -3.630  -0.697  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.041  -1.883  -2.390  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.901  -2.681  -3.221  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.628  -1.911  -3.015  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.482  -1.151  -2.326  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.963   0.044  -2.877  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.964   0.767  -2.232  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.487   0.300  -1.028  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.478   1.049  -0.449  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.027   1.683   0.754  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.685   3.065   0.526  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.785   3.838   0.027  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.267   5.252  -0.224  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.956   3.841   1.018  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.087   4.525   0.466  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.361   2.403   1.380  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.396   2.513   2.380  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.969   1.264   2.745  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.127   1.597   1.833  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.630   2.086   3.092  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.067  -0.921  -0.483  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.689  -1.312   0.673  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.218  -2.501   1.298  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.068  -1.642  -1.144  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.742  -0.552  -2.136  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.554   0.563  -3.152  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.648   0.082  -4.484  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.437   0.186   0.574  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.344   1.024   1.236  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.517   0.596   1.807  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.743  -0.805   1.880  0.00  0.00           C+0
HETATM   41  H   UNK     0      -4.854   4.726   2.714  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.602   4.983   2.686  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.717   5.043   1.158  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.658   3.971   0.827  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.095   2.502  -0.306  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.295   0.282  -0.722  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.634  -3.613  -3.091  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.301  -2.958  -3.094  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.692  -1.589  -4.063  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.567   0.421  -3.819  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.332   1.694  -2.662  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.115   1.225   1.159  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.107   3.435  -0.942  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.420   5.228  -0.918  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.900   5.704   0.704  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.043   5.897  -0.647  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.677   4.380   1.932  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.816   4.353   1.095  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.815   1.935   0.496  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.844   1.462   3.370  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.292   0.710   1.859  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.262   0.671   3.330  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.410   0.552   1.989  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.123   2.899   2.912  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.400  -3.375   0.665  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.785  -2.637   2.224  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.160  -2.416   1.564  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.737  -2.602  -0.757  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.823  -0.768  -2.124  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.322   1.332  -3.018  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.590   1.063  -3.041  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.392  -0.549  -4.531  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.632  -0.879   0.485  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.939  -1.310   2.426  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.874  -1.234   0.881  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.673  -0.965   2.434  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   38                                                  
CONECT    4    5    3   44                                                  
CONECT    5    6    4   45                                                  
CONECT    6   37    5    7                                                  
CONECT    7    8   34    6   46                                             
CONECT    8    7    9                                                       
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   34   13   12                                             
CONECT   12   11   47                                                       
CONECT   13   11   14   48   49                                             
CONECT   14   13   15   33                                                  
CONECT   15   14   16   50                                                  
CONECT   16   15   17   51                                                  
CONECT   17   16   30   18                                                  
CONECT   18   17   19                                                       
CONECT   19   28   20   18   52                                             
CONECT   20   19   21                                                       
CONECT   21   20   23   22   53                                             
CONECT   22   21   54   55   56                                             
CONECT   23   25   21   24   57                                             
CONECT   24   23   58                                                       
CONECT   25   26   23   28   59                                             
CONECT   26   25   27                                                       
CONECT   27   26   60   61   62                                             
CONECT   28   25   19   29   63                                             
CONECT   29   28   64                                                       
CONECT   30   17   33   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   65   66   67                                             
CONECT   33   30   14   68                                                  
CONECT   34   11    7   35   69                                             
CONECT   35   34   36   70   71                                             
CONECT   36   35   72                                                       
CONECT   37    6   38   73                                                  
CONECT   38    3   37   39                                                  
CONECT   39   40   38                                                       
CONECT   40   39   74   75   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
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   -6.0170    3.1572    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760    2.4030    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    2.9154    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    2.0708    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.6983    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -0.1916   -0.7311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1464   -1.4498   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -2.4459   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -3.6300   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -1.8827   -2.3898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9010   -2.6811   -3.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.9108   -3.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.1507   -2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.0438   -2.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.7669   -2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.3002   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    1.0492   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6848    3.0647    0.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2669    5.2517   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    3.8409    1.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0871    4.5249    0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    2.4029    1.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3960    2.5133    2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.2645    2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    1.5975    1.8325 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6295    2.0859    3.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -0.9205   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.3119    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184   -2.5007    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.6415   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.5524   -2.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5537    0.5629   -3.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    0.0820   -4.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    0.1858    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438    1.0235    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174    0.5957    1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7427   -0.8048    1.8801 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

C₂₈H₃₆O₁₂

Average Mass

564.5840 Da

Monoisotopic Mass

564.22068 Da

IUPAC Name

(3S,4R,5S)-3-[(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methoxyphenyl)methyl]-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one

Traditional Name

(3S,4R,5S)-3-[(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methoxyphenyl)methyl]-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H36O12/c1-14-22(30)25(37-5)23(31)26(38-14)39-19-8-6-15(10-20(19)35-3)12-28(33)17(13-29)24(40-27(28)32)16-7-9-18(34-2)21(11-16)36-4/h6-11,14,17,22-26,29-31,33H,12-13H2,1-5H3/t14-,17+,22-,23+,24+,25+,26-,28-/m0/s1

InChI Key

PAYAQXMXCZZONW-TZQJPHAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Cephalotaxus koreana	JEOL database	Yoon, K. D., et al, J. Nat. Prod. 70, 2029 (2007)

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	1.73	ALOGPS
logP	1.03	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	138.08 m³·mol⁻¹	ChemAxon
Polarizability	57.22 Å³	ChemAxon
Number of Rings	4	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

Yoon, K. D., et al. (2007). Yoon, K. D., et al, J. Nat. Prod. 70, 2029 (2007). J. Nat. Prod..

Showing NP-Card for (8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+ (NP0033435)

MOL for NP0033435 ((8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+)

3D MOL for NP0033435 ((8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+)

3D SDF for NP0033435 ((8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+)

3D-SDF for NP0033435 ((8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+)

PDB for NP0033435 ((8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+)

3D PDB for NP0033435 ((8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+)

SMILES for NP0033435 ((8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+)

INCHI for NP0033435 ((8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+)

Structure for NP0033435 ((8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+)

3D Structure for NP0033435 ((8R,8'S,7S)-4'-(3''-methoxyrhamnopyranosyl)oxy-8'-hydroxy-3,3',4-trimetho+)