NP-MRD: Showing NP-Card for 4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+ (NP0026111)

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Record Information

Version

2.0

Created at

2021-06-19 18:03:22 UTC

Updated at

2021-06-29 23:51:27 UTC

NP-MRD ID

NP0026111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+

Provided By

JEOL Database JEOL Logo

Description

4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+ is found in Schnabelia tetradonta. 4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+ was first documented in 2002 (Dou, H., et al.). Based on a literature review very few articles have been published on 4-[2-(Acetylamino)ethyl]phenyl 3-O-beta-D-glucopyranosyl-2-O-[6-O-[(Z)-3-(4-methoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]-alpha-L-rhamnopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120033D          

108112  0  0  0  0            999 V2000
    3.8042   -5.2706   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -4.7625    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -4.3424    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -4.4928    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -4.1090    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -3.5318    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -3.1880    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -2.4728    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -1.7658    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -1.5144    3.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -1.3988    2.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -0.6455    3.5817 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4090   -0.1203    3.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3677    0.7867    2.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    1.2518    1.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5695    2.1217    0.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    1.4283   -0.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3241    1.4405   -0.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6150    0.5836   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.1474   -1.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -0.8099   -2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -1.3528   -3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4523   -0.9375   -2.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237   -1.5050   -2.7561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6870   -0.5726   -3.6128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1355   -0.3436   -4.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -1.2566   -5.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130   -0.8420   -7.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8577   -2.3297   -5.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    0.0362   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    0.5766   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    2.7781   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    3.4470   -2.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8365    4.8342   -2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    3.5326   -1.8588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9076    4.1134   -3.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    2.1309   -1.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3242    2.3168   -1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    1.1274   -1.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0289    0.3742   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -0.8190   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5851   -1.5611    0.9248 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3422   -2.7665    0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041   -0.4993   -0.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1009   -1.6808   -0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709    0.3305   -1.8805 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8359    0.7577   -2.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    1.5546   -1.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6624    2.2125   -3.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    2.0602    3.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6166    2.4813    2.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    1.1959    4.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7780    1.9703    5.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    0.5981    4.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0857   -0.3043    5.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -3.3640   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921   -3.7608   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -4.4530   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -5.9811   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080   -5.8043   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -4.9392    2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -4.2762    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -3.5919   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -2.3746    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.1938    3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -1.3071    4.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.9735    3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.4073    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    0.3895   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.0506    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -1.1389   -3.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -2.0970   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7229   -2.4837   -3.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306   -1.6935   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6873   -1.0056   -3.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5772    0.4880   -5.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -1.1556   -7.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205   -1.3183   -8.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629    0.2425   -7.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1204    0.3878   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.3407   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    2.9143   -2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    5.3951   -2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    5.4114   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    4.7527   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    4.1770   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    4.0008   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    1.5584   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.5356   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -1.4712   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -0.9387    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.7942    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -3.4018    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054    0.0607    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037   -2.3046   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -0.2845   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -0.0446   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    2.2766   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231    2.3308   -3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    2.9724    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505    2.8692    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    0.3956    4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.4709    5.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    1.3997    4.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0233   -3.6030   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
 52 50  1  0  0  0  0
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  6 56  2  0  0  0  0
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M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    3.8042   -5.2706   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -4.7625    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -4.3424    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -4.4928    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6561    1.2518    1.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.8577   -2.3297   -5.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120033D          

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M  END
> <DATABASE_ID>
NP0026111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]([H])(OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(\[H])C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H51NO18/c1-18-27(43)34(56-36-32(48)30(46)28(44)24(16-40)54-36)35(38(52-18)53-23-11-6-21(7-12-23)14-15-39-19(2)41)57-37-33(49)31(47)29(45)25(55-37)17-51-26(42)13-8-20-4-9-22(50-3)10-5-20/h4-13,18,24-25,27-38,40,43-49H,14-17H2,1-3H3,(H,39,41)/b13-8-/t18-,24+,25+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-/m0/s1

> <INCHI_KEY>
SZOYKWQCOASJDH-ANBLDKOESA-N

> <FORMULA>
C38H51NO18

> <MOLECULAR_WEIGHT>
809.815

> <EXACT_MASS>
809.310613806

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
80.236578080838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5S,6S)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2Z)-3-(4-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.9836532273333345

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.377638668726956

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884265220214733

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565343252

> <JCHEM_POLAR_SURFACE_AREA>
281.84999999999997

> <JCHEM_REFRACTIVITY>
192.16930000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5S,6S)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2Z)-3-(4-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
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    1.0453   -4.4928    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -4.1090    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6847   -1.7658    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6561    1.2518    1.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8149   -0.8190   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3041   -0.4993   -0.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1009   -1.6808   -0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709    0.3305   -1.8805 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8359    0.7577   -2.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    1.5546   -1.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6624    2.2125   -3.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    2.0602    3.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6166    2.4813    2.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    1.1959    4.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7780    1.9703    5.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    0.5981    4.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0857   -0.3043    5.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -3.3640   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921   -3.7608   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -4.4530   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -5.9811   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7054    0.0607    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037   -2.3046   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -0.2845   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -0.0446   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    2.2766   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231    2.3308   -3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    2.9724    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505    2.8692    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    0.3956    4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.4709    5.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    1.3997    4.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    0.1949    6.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -2.9254   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -3.6030   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
 52 50  1  0
 50 15  1  0
 31 20  1  0
 20 21  2  0
 54 55  1  0
 21 22  1  0
 22 23  2  0
 13 12  1  0
 23 30  1  0
 30 31  2  0
 23 24  1  0
  5  6  1  0
 24 25  1  0
 12 11  1  0
 25 26  1  0
 57  3  2  0
 26 27  1  0
  3  4  1  0
 27 28  1  0
  4  5  2  0
 27 29  2  0
 20 19  1  0
  6 56  2  0
 56 57  1  0
 54 13  1  0
 54 52  1  0
 37 35  1  0
 37 17  1  0
 17 18  1  0
 48 39  1  0
 48 46  1  0
 44 46  1  0
 44 41  1  0
 41 40  1  0
 40 39  1  0
 44 45  1  0
 46 47  1  0
 48 49  1  0
 18 32  1  0
 42 43  1  0
 17 16  1  0
 32 33  1  0
 11  9  1  0
 33 35  1  0
  9  8  1  0
 18 19  1  0
  9 10  2  0
  8  7  2  0
  7  6  1  0
  3  2  1  0
 37 38  1  0
  2  1  1  0
 15 14  1  0
 13 14  1  0
 52 53  1  0
 50 51  1  0
 15 16  1  0
 35 36  1  0
 33 34  1  0
 41 42  1  0
 39 38  1  0
  4 61  1  0
  5 62  1  0
 56107  1  0
 57108  1  0
 15 68  1  6
 54105  1  1
 55106  1  0
 51102  1  0
 50101  1  1
 13 67  1  6
 12 65  1  0
 12 66  1  0
 53104  1  0
 52103  1  6
 36 88  1  0
 35 87  1  1
 18 70  1  1
 34 84  1  0
 34 85  1  0
 34 86  1  0
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 17 69  1  1
 37 89  1  6
 31 82  1  0
 21 71  1  0
 22 72  1  0
 30 81  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 39 90  1  6
 44 95  1  1
 45 96  1  0
 46 97  1  6
 47 98  1  0
 48 99  1  1
 49100  1  0
 42 92  1  0
 42 93  1  0
 41 91  1  6
 43 94  1  0
  8 64  1  0
  7 63  1  0
  1 58  1  0
  1 59  1  0
  1 60  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       3.804  -5.271  -0.416  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.177  -4.763   0.762  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.886  -4.342   0.586  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.045  -4.493   1.689  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.297  -4.109   1.613  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.804  -3.532   0.444  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.223  -3.188   0.296  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.012  -2.473   1.113  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.685  -1.766   2.367  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.535  -1.514   3.208  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.388  -1.399   2.414  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.011  -0.646   3.582  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.409  -0.120   3.352  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.368   0.787   2.237  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.656   1.252   1.869  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.569   2.122   0.740  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.207   1.428  -0.472  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.324   1.440  -0.705  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.615   0.584  -1.820  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.903   0.147  -1.968  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.082  -0.810  -2.968  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.344  -1.353  -3.218  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.452  -0.938  -2.471  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.824  -1.505  -2.756  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.687  -0.573  -3.613  0.00  0.00           C+0
HETATM   26  N   UNK     0      -6.136  -0.344  -4.935  0.00  0.00           N+0
HETATM   27  C   UNK     0      -6.278  -1.257  -5.952  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.613  -0.842  -7.236  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.858  -2.330  -5.828  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.274   0.036  -1.482  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.007   0.577  -1.233  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.807   2.778  -0.898  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.208   3.447  -2.011  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.837   4.834  -2.099  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.316   3.533  -1.859  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.908   4.113  -3.029  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.908   2.131  -1.648  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.324   2.317  -1.439  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.106   1.127  -1.583  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.029   0.374  -0.373  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.815  -0.819  -0.398  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.585  -1.561   0.925  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.342  -2.767   0.964  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.304  -0.499  -0.608  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.101  -1.681  -0.756  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.471   0.331  -1.881  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.836   0.758  -2.017  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.559   1.555  -1.871  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.662   2.212  -3.145  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.282   2.060   3.017  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.617   2.481   2.691  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.333   1.196   4.275  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.778   1.970   5.399  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.958   0.598   4.591  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.086  -0.304   5.691  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.052  -3.364  -0.651  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.392  -3.761  -0.581  0.00  0.00           C+0
HETATM   58  H   UNK     0       4.110  -4.453  -1.076  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.158  -5.981  -0.943  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.708  -5.804  -0.107  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.425  -4.939   2.605  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.942  -4.276   2.473  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.679  -3.592  -0.608  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.063  -2.375   0.855  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.705   0.194   3.710  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.051  -1.307   4.454  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.047  -0.974   3.083  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.309   0.407   1.617  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.556   0.390  -0.432  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.811   1.051   0.192  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.232  -1.139  -3.561  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.459  -2.097  -4.004  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.723  -2.484  -3.242  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.331  -1.694  -1.801  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.687  -1.006  -3.726  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.797   0.408  -3.137  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.577   0.488  -5.082  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.566  -1.156  -7.216  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.120  -1.318  -8.080  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.663   0.243  -7.369  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.120   0.388  -0.895  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.924   1.341  -0.466  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.465   2.914  -2.935  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.460   5.395  -2.960  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.639   5.411  -1.189  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.925   4.753  -2.188  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.582   4.177  -1.011  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.873   4.001  -2.916  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.774   1.558  -2.575  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.719   0.536  -2.423  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.465  -1.471  -1.210  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.870  -0.939   1.780  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.521  -1.794   1.038  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.818  -3.402   1.495  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.705   0.061   0.246  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.804  -2.305  -0.055  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.268  -0.285  -2.767  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.370  -0.045  -1.842  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.898   2.277  -1.118  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.623   2.331  -3.289  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.704   2.972   3.209  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.551   2.869   1.793  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.075   0.396   4.159  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.554   2.471   5.075  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.276   1.400   4.902  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.577   0.195   6.376  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.321  -2.925  -1.574  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.023  -3.603  -1.449  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    3    1                                                       
CONECT    3   57    4    2                                                  
CONECT    4    3    5   61                                                  
CONECT    5    6    4   62                                                  
CONECT    6    5   56    7                                                  
CONECT    7    8    6   63                                                  
CONECT    8    9    7   64                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12    9                                                       
CONECT   12   13   11   65   66                                             
CONECT   13   12   54   14   67                                             
CONECT   14   15   13                                                       
CONECT   15   50   14   16   68                                             
CONECT   16   17   15                                                       
CONECT   17   37   18   16   69                                             
CONECT   18   17   32   19   70                                             
CONECT   19   20   18                                                       
CONECT   20   31   21   19                                                  
CONECT   21   20   22   71                                                  
CONECT   22   21   23   72                                                  
CONECT   23   22   30   24                                                  
CONECT   24   23   25   73   74                                             
CONECT   25   24   26   75   76                                             
CONECT   26   25   27   77                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   78   79   80                                             
CONECT   29   27                                                            
CONECT   30   23   31   81                                                  
CONECT   31   20   30   82                                                  
CONECT   32   18   33                                                       
CONECT   33   32   35   34   83                                             
CONECT   34   33   84   85   86                                             
CONECT   35   37   33   36   87                                             
CONECT   36   35   88                                                       
CONECT   37   35   17   38   89                                             
CONECT   38   37   39                                                       
CONECT   39   48   40   38   90                                             
CONECT   40   41   39                                                       
CONECT   41   44   40   42   91                                             
CONECT   42   43   41   92   93                                             
CONECT   43   42   94                                                       
CONECT   44   46   41   45   95                                             
CONECT   45   44   96                                                       
CONECT   46   48   44   47   97                                             
CONECT   47   46   98                                                       
CONECT   48   39   46   49   99                                             
CONECT   49   48  100                                                       
CONECT   50   52   15   51  101                                             
CONECT   51   50  102                                                       
CONECT   52   50   54   53  103                                             
CONECT   53   52  104                                                       
CONECT   54   55   13   52  105                                             
CONECT   55   54  106                                                       
CONECT   56    6   57  107                                                  
CONECT   57    3   56  108                                                  
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   39                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   51                                                            
CONECT  103   52                                                            
CONECT  104   53                                                            
CONECT  105   54                                                            
CONECT  106   55                                                            
CONECT  107   56                                                            
CONECT  108   57                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  224    0
END

RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    3.8042   -5.2706   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -4.7625    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -4.3424    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -4.4928    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -4.1090    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -3.5318    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -3.1880    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -2.4728    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -1.7658    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -1.5144    3.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -1.3988    2.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -0.6455    3.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -0.1203    3.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3677    0.7867    2.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    1.2518    1.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5695    2.1217    0.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3241    1.4405   -0.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8074    2.7781   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3164    3.5326   -1.8588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9076    4.1134   -3.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    2.1309   -1.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3242    2.3168   -1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    1.1274   -1.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0289    0.3742   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -0.8190   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5851   -1.5611    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4709    0.3305   -1.8805 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8359    0.7577   -2.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7780    1.9703    5.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    0.5981    4.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4652   -1.4712   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5209   -1.7942    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -3.4018    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054    0.0607    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037   -2.3046   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
4-[2-(Acetylamino)ethyl]phenyl 3-O-b-D-glucopyranosyl-2-O-[6-O-[(Z)-3-(4-methoxyphenyl)-1-oxo-2-propenyl]-b-D-glucopyranosyl]-a-L-rhamnopyranoside	Generator
4-[2-(Acetylamino)ethyl]phenyl 3-O-β-D-glucopyranosyl-2-O-[6-O-[(Z)-3-(4-methoxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]-α-L-rhamnopyranoside	Generator

Chemical Formula

C₃₈H₅₁NO₁₈

Average Mass

809.8150 Da

Monoisotopic Mass

809.31061 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5S,6S)-2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2Z)-3-(4-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]([H])(OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(\[H])C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C38H51NO18/c1-18-27(43)34(56-36-32(48)30(46)28(44)24(16-40)54-36)35(38(52-18)53-23-11-6-21(7-12-23)14-15-39-19(2)41)57-37-33(49)31(47)29(45)25(55-37)17-51-26(42)13-8-20-4-9-22(50-3)10-5-20/h4-13,18,24-25,27-38,40,43-49H,14-17H2,1-3H3,(H,39,41)/b13-8-/t18-,24+,25+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-/m0/s1

InChI Key

SZOYKWQCOASJDH-ANBLDKOESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Schnabelia tetradonta	JEOL database	Dou, H., et al, J. Nat. Prod. 65, 1777 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
O-glycosyl compound
Disaccharide
N-acetyl-2-arylethylamine
Styrene
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Oxane
Benzenoid
Monocyclic benzene moiety
Acetamide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Ether
Oxacycle
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.45	ALOGPS
logP	-0.98	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	281.85 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	192.17 m³·mol⁻¹	ChemAxon
Polarizability	80.24 Å³	ChemAxon
Number of Rings	5	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

9269167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11094024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dou, H., et al. (2002). Dou, H., et al, J. Nat. Prod. 65, 1777 (2002). J. Nat. Prod..

Showing NP-Card for 4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+ (NP0026111)

MOL for NP0026111 (4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+)

3D MOL for NP0026111 (4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+)

3D SDF for NP0026111 (4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+)

3D-SDF for NP0026111 (4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+)

PDB for NP0026111 (4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+)

3D PDB for NP0026111 (4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+)

SMILES for NP0026111 (4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+)

INCHI for NP0026111 (4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+)

Structure for NP0026111 (4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+)

3D Structure for NP0026111 (4-acetylaminoethylphenyl 1-O-[6-O-(Z)-p-methoxycinnamoyl-beta-D-glucopyra+)