NP-MRD: Showing NP-Card for 6-O-methyl-N-deacetylisoipecosidic acid (NP0028611)

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Record Information

Version

2.0

Created at

2021-06-19 20:27:08 UTC

Updated at

2021-06-29 23:55:30 UTC

NP-MRD ID

NP0028611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-O-methyl-N-deacetylisoipecosidic acid

Provided By

JEOL Database JEOL Logo

Description

6-O-methyl-N-deacetylisoipecosidic acid is found in Alangium lamarckii. 6-O-methyl-N-deacetylisoipecosidic acid was first documented in 2001 (Itoh, A., et al.). Based on a literature review very few articles have been published on (4S)-4beta-[(S)-1,2,3,4-Tetrahydro-6-methoxy-7-hydroxyisoquinoline-1-ylmethyl]-5beta-vinyl-6alpha-(beta-D-glucopyranosyloxy)-5,6-dihydro-4H-pyran-3-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122273D          

 70 73  0  0  0  0            999 V2000
    2.9234   -0.1740    2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    0.1038    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
    2.9234   -0.1740    2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6060    1.5055    1.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122273D          

 70 73  0  0  0  0            999 V2000
    2.9234   -0.1740    2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    0.1038    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    1.5055    1.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7105    1.8032   -0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0815    1.6393   -0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    1.5427   -1.8479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7544    0.2773   -2.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118    0.1236   -3.7340 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3053   -1.2292   -4.1220 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9376   -1.2777   -3.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    0.2024   -4.1328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5495    0.1290   -5.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    1.5149   -3.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4038    1.5174   -3.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    1.6828   -2.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2390    2.9640   -1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    3.1390   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    3.7288    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    3.1886    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811    4.0582    2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    4.7780    1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    4.0103    3.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    1.8053    1.9861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8795    0.7591    1.5025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3276    0.9497    2.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3903    1.0811    3.4894 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1944   -0.2139    4.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3106   -1.2044    3.8067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6593   -1.2109    2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740   -2.2389    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -2.2364    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -3.1738   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -4.2651    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.1891   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -1.1523   -1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.1616    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304   -0.1610    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    0.6038    3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -1.1955    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -0.7162    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    2.2135    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.0987   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    2.3594   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.9111   -4.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -1.3940   -5.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.0527   -3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.0062   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.6388   -3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    0.3650   -5.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    2.3645   -4.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    2.2864   -3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    0.9323   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    3.0835   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    4.7308    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    4.5978    4.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.7788    3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.2468    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    0.7623    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    1.8898    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248    1.4200    3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -0.6335    3.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.0592    5.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -2.2087    4.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -0.9365    4.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997   -3.0232    2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7268   -3.9205    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -4.8465    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761   -4.9240    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204   -1.9533   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.6332   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
 29 28  1  0  0  0  0
 37 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23  3  1  0  0  0  0
  9 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 31 34  2  0  0  0  0
  8 11  1  0  0  0  0
 23 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 34 36  1  0  0  0  0
 31 32  1  0  0  0  0
 36 37  2  0  0  0  0
 32 33  1  0  0  0  0
 11 13  1  0  0  0  0
 34 35  1  0  0  0  0
 29 30  2  0  0  0  0
 23 56  1  1  0  0  0
  4  5  1  0  0  0  0
 30 31  1  0  0  0  0
  3 41  1  1  0  0  0
 29 37  1  0  0  0  0
  3  2  1  0  0  0  0
 13 15  1  0  0  0  0
  2  1  2  3  0  0  0
 15  6  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 11 12  1  0  0  0  0
 20 21  2  0  0  0  0
 25 59  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
  6  5  1  0  0  0  0
  6 43  1  6  0  0  0
 11 48  1  1  0  0  0
 12 49  1  0  0  0  0
 16 53  1  0  0  0  0
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  8 44  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 14 51  1  0  0  0  0
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 10 47  1  0  0  0  0
 36 70  1  0  0  0  0
 30 65  1  0  0  0  0
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 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
  4 42  1  6  0  0  0
 18 54  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 35 69  1  0  0  0  0
  2 40  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 22 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(C([H])=C([H])[H])[C@]1([H])C([H])([H])[C@]1([H])N([H])C([H])([H])C([H])([H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-17(28)18(34-2)6-11(13)4-5-26-16)15(23(32)33)10-35-24(12)37-25-22(31)21(30)20(29)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-31H,1,4-5,7,9H2,2H3,(H,32,33)/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1

> <INCHI_KEY>
SQIULMODQKFOOJ-ONGZBVEHSA-N

> <FORMULA>
C25H33NO11

> <MOLECULAR_WEIGHT>
523.535

> <EXACT_MASS>
523.205360887

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.10921732173771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-3-ethenyl-4-{[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-2.8119484294343944

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.153503859896363

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.930644891392137

> <JCHEM_PKA_STRONGEST_BASIC>
8.782602821391537

> <JCHEM_POLAR_SURFACE_AREA>
187.39999999999998

> <JCHEM_REFRACTIVITY>
127.40879999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6S)-5-ethenyl-4-{[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
    2.9234   -0.1740    2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    0.1038    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    1.5055    1.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7105    1.8032   -0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0815    1.6393   -0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    1.5427   -1.8479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7544    0.2773   -2.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118    0.1236   -3.7340 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3053   -1.2292   -4.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -1.2777   -3.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    0.2024   -4.1328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5495    0.1290   -5.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    1.5149   -3.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4038    1.5174   -3.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    1.6828   -2.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2390    2.9640   -1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    3.1390   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    3.7288    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    3.1886    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811    4.0582    2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    4.7780    1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    4.0103    3.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    1.8053    1.9861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8795    0.7591    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    0.9497    2.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3903    1.0811    3.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.2139    4.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -1.2044    3.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -1.2109    2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740   -2.2389    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -2.2364    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -3.1738   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -4.2651    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.1891   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -1.1523   -1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.1616    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304   -0.1610    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    0.6038    3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -1.1955    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -0.7162    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    2.2135    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.0987   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    2.3594   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.9111   -4.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -1.3940   -5.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.0527   -3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.0062   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.6388   -3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    0.3650   -5.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    2.3645   -4.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    2.2864   -3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    0.9323   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    3.0835   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    4.7308    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    4.5978    4.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.7788    3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.2468    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    0.7623    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    1.8898    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248    1.4200    3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -0.6335    3.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.0592    5.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -2.2087    4.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -0.9365    4.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997   -3.0232    2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7268   -3.9205    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -4.8465    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761   -4.9240    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204   -1.9533   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.6332   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 29 28  1  0
 37 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 24  1  0
 24 23  1  0
 23  3  1  0
  9 10  1  0
  6  7  1  0
  7  8  1  0
 31 34  2  0
  8 11  1  0
 23 19  1  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 34 36  1  0
 31 32  1  0
 36 37  2  0
 32 33  1  0
 11 13  1  0
 34 35  1  0
 29 30  2  0
 23 56  1  1
  4  5  1  0
 30 31  1  0
  3 41  1  1
 29 37  1  0
  3  2  1  0
 13 15  1  0
  2  1  2  3
 15  6  1  0
 19 20  1  0
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 11 12  1  0
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 25 59  1  6
 13 14  1  0
 15 16  1  0
  6  5  1  0
  6 43  1  6
 11 48  1  1
 12 49  1  0
 16 53  1  0
 15 52  1  1
  8 44  1  6
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 33 67  1  0
 33 68  1  0
 35 69  1  0
  2 40  1  0
  1 38  1  0
  1 39  1  0
 22 55  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       2.923  -0.174   2.830  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.076   0.104   1.830  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.606   1.506   1.480  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.710   1.803  -0.043  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.082   1.639  -0.431  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.232   1.543  -1.848  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.754   0.277  -2.308  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.912   0.124  -3.734  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.305  -1.229  -4.122  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.938  -1.278  -3.709  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.391   0.202  -4.133  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.550   0.129  -5.550  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.993   1.515  -3.628  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.404   1.517  -3.898  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.738   1.683  -2.134  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.239   2.964  -1.721  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.299   3.139  -0.384  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.360   3.729   0.415  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.187   3.189   1.512  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.081   4.058   2.289  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.953   4.778   1.838  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.800   4.010   3.598  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.165   1.805   1.986  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.880   0.759   1.502  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.328   0.950   2.023  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.390   1.081   3.489  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.194  -0.214   4.149  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.311  -1.204   3.807  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.659  -1.211   2.338  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.474  -2.239   1.826  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.854  -2.236   0.484  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.635  -3.174  -0.140  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.081  -4.265   0.656  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.421  -1.189  -0.333  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.778  -1.152  -1.654  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.624  -0.162   0.155  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.230  -0.161   1.501  0.00  0.00           C+0
HETATM   38  H   UNK     0       3.327   0.604   3.472  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.235  -1.196   3.027  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.712  -0.716   1.214  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.282   2.213   1.986  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.085   1.099  -0.605  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.680   2.359  -2.332  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.328   0.911  -4.229  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.341  -1.394  -5.203  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.824  -2.053  -3.620  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.936  -1.006  -2.773  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.947  -0.639  -3.700  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.485   0.365  -5.718  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.583   2.365  -4.189  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.755   2.286  -3.404  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.307   0.932  -1.572  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.918   3.083  -0.805  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.140   4.731   0.060  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.465   4.598   4.010  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.204   1.779   3.082  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.540  -0.247   1.778  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.907   0.762   0.405  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.719   1.890   1.615  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.325   1.420   3.724  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.216  -0.634   3.890  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.174  -0.059   5.234  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.005  -2.209   4.123  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.216  -0.937   4.366  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.800  -3.023   2.501  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.727  -3.921   1.471  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.236  -4.846   1.038  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.676  -4.924   0.016  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.320  -1.953  -1.791  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.313   0.633  -0.518  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    3    1   40                                                  
CONECT    3   23    4   41    2                                             
CONECT    4    3   17    5   42                                             
CONECT    5    4    6                                                       
CONECT    6    7   15    5   43                                             
CONECT    7    6    8                                                       
CONECT    8    9    7   11   44                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   47                                                       
CONECT   11    8   13   12   48                                             
CONECT   12   11   49                                                       
CONECT   13   11   15   14   50                                             
CONECT   14   13   51                                                       
CONECT   15   13    6   16   52                                             
CONECT   16   15   53                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19   54                                                  
CONECT   19   23   18   20                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   55                                                       
CONECT   23   24    3   19   56                                             
CONECT   24   25   23   57   58                                             
CONECT   25   37   26   24   59                                             
CONECT   26   25   27   60                                                  
CONECT   27   26   28   61   62                                             
CONECT   28   29   27   63   64                                             
CONECT   29   28   30   37                                                  
CONECT   30   29   31   65                                                  
CONECT   31   34   32   30                                                  
CONECT   32   31   33                                                       
CONECT   33   32   66   67   68                                             
CONECT   34   31   36   35                                                  
CONECT   35   34   69                                                       
CONECT   36   34   37   70                                                  
CONECT   37   25   36   29                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   30                                                            
CONECT   66   33                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
    2.9234   -0.1740    2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    0.1038    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    1.5055    1.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7105    1.8032   -0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0815    1.6393   -0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    1.5427   -1.8479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7544    0.2773   -2.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118    0.1236   -3.7340 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3053   -1.2292   -4.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -1.2777   -3.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    0.2024   -4.1328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5495    0.1290   -5.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    1.5149   -3.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4038    1.5174   -3.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    1.6828   -2.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2390    2.9640   -1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    3.1390   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    3.7288    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    3.1886    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811    4.0582    2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    4.7780    1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    4.0103    3.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    1.8053    1.9861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8795    0.7591    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    0.9497    2.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.6354   -3.1738   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4207   -1.1891   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -1.1523   -1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.1616    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304   -0.1610    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    0.6038    3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -1.1955    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -0.7162    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    2.2135    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.0987   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    2.3594   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.9111   -4.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -1.3940   -5.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.0527   -3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.0062   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.6388   -3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    0.3650   -5.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    2.3645   -4.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    2.2864   -3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    0.9323   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    3.0835   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7997   -3.0232    2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7268   -3.9205    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -4.8465    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761   -4.9240    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204   -1.9533   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.6332   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 29 28  1  0
 37 25  1  0
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  2  1  2  3
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 20 22  1  0
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  2 40  1  0
  1 38  1  0
  1 39  1  0
 22 55  1  0
M  END

View in JSmol

Synonyms

Value	Source
(4S)-4b-[(S)-1,2,3,4-Tetrahydro-6-methoxy-7-hydroxyisoquinoline-1-ylmethyl]-5b-vinyl-6a-(b-D-glucopyranosyloxy)-5,6-dihydro-4H-pyran-3-carboxylate	Generator
(4S)-4b-[(S)-1,2,3,4-Tetrahydro-6-methoxy-7-hydroxyisoquinoline-1-ylmethyl]-5b-vinyl-6a-(b-D-glucopyranosyloxy)-5,6-dihydro-4H-pyran-3-carboxylic acid	Generator
(4S)-4beta-[(S)-1,2,3,4-Tetrahydro-6-methoxy-7-hydroxyisoquinoline-1-ylmethyl]-5beta-vinyl-6alpha-(beta-D-glucopyranosyloxy)-5,6-dihydro-4H-pyran-3-carboxylate	Generator
(4S)-4Β-[(S)-1,2,3,4-tetrahydro-6-methoxy-7-hydroxyisoquinoline-1-ylmethyl]-5β-vinyl-6α-(β-D-glucopyranosyloxy)-5,6-dihydro-4H-pyran-3-carboxylate	Generator
(4S)-4Β-[(S)-1,2,3,4-tetrahydro-6-methoxy-7-hydroxyisoquinoline-1-ylmethyl]-5β-vinyl-6α-(β-D-glucopyranosyloxy)-5,6-dihydro-4H-pyran-3-carboxylic acid	Generator

Chemical Formula

C₂₅H₃₃NO₁₁

Average Mass

523.5350 Da

Monoisotopic Mass

523.20536 Da

IUPAC Name

(2S,3R,4S)-3-ethenyl-4-{[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid

Traditional Name

(4S,5R,6S)-5-ethenyl-4-{[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(C([H])=C([H])[H])[C@]1([H])C([H])([H])[C@]1([H])N([H])C([H])([H])C([H])([H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C12

InChI Identifier

InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-17(28)18(34-2)6-11(13)4-5-26-16)15(23(32)33)10-35-24(12)37-25-22(31)21(30)20(29)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-31H,1,4-5,7,9H2,2H3,(H,32,33)/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1

InChI Key

SQIULMODQKFOOJ-ONGZBVEHSA-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
Alangium lamarckii	JEOL database	Itoh, A., et al, Phytochemistry 56, 623 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
O-glycosyl compound
Secoiridoid-skeleton
Glycosyl compound
Monoterpenoid
Tetrahydroisoquinoline
Bicyclic monoterpenoid
Aromatic monoterpenoid
Anisole
Aralkylamine
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Sugar acid
Monosaccharide
Benzenoid
Oxane
Vinylogous ester
Amino acid or derivatives
Secondary alcohol
Amino acid
Acetal
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Polyol
Organic nitrogen compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.03	ALOGPS
logP	-2.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.4 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	127.41 m³·mol⁻¹	ChemAxon
Polarizability	53.11 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

553090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637480

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Itoh, A., et al. (2001). Itoh, A., et al, Phytochemistry 56, 623 (2001). Phytochem..

Showing NP-Card for 6-O-methyl-N-deacetylisoipecosidic acid (NP0028611)

MOL for NP0028611 (6-O-methyl-N-deacetylisoipecosidic acid)

3D MOL for NP0028611 (6-O-methyl-N-deacetylisoipecosidic acid)

3D SDF for NP0028611 (6-O-methyl-N-deacetylisoipecosidic acid)

3D-SDF for NP0028611 (6-O-methyl-N-deacetylisoipecosidic acid)

PDB for NP0028611 (6-O-methyl-N-deacetylisoipecosidic acid)

3D PDB for NP0028611 (6-O-methyl-N-deacetylisoipecosidic acid)

SMILES for NP0028611 (6-O-methyl-N-deacetylisoipecosidic acid)

INCHI for NP0028611 (6-O-methyl-N-deacetylisoipecosidic acid)

Structure for NP0028611 (6-O-methyl-N-deacetylisoipecosidic acid)

3D Structure for NP0028611 (6-O-methyl-N-deacetylisoipecosidic acid)