NP-MRD: Showing NP-Card for leucasperoside A (NP0032278)

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Record Information

Version

2.0

Created at

2021-06-19 23:07:19 UTC

Updated at

2021-06-30 00:01:21 UTC

NP-MRD ID

NP0032278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leucasperoside A

Provided By

JEOL Database JEOL Logo

Description

LEUCASPEROSIDE A belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. leucasperoside A is found in Leucas aspera. leucasperoside A was first documented in 2006 (Sadhu, S. K., et al.). Based on a literature review very few articles have been published on LEUCASPEROSIDE A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101073D          

115120  0  0  0  0            999 V2000
    3.0251    0.7770   -6.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    0.5961   -6.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    0.4986   -5.5042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3514    1.5246   -5.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    0.8353   -4.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    0.0682   -3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.5976   -1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    1.6481   -1.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -0.1272   -0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5138   -1.5552   -0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4668   -2.4271    0.6470 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1818   -1.7400    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -3.7461    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -2.8209    1.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5933   -1.6754    1.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -1.9416    2.8359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5604   -2.6429    2.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -2.9060    3.5456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6371   -3.7029    2.9976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5922   -3.9623    4.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -1.5968    4.2066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7085   -1.8139    5.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -0.7970    4.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0928    0.4629    5.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -0.5775    3.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5138    0.0159    4.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    1.4403    3.8771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4247    1.7474    2.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    3.1560    2.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5887    3.3517    1.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0016    2.9776    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    3.9719   -0.3810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1922    3.7559    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    4.7167   -0.4757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4973    4.4028    0.1150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4072    4.3607    1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    4.6488   -2.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9966    5.6582   -2.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    4.8265   -2.5584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7588    4.6440   -3.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.8268   -1.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5421    4.0746   -2.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    3.7690    3.8937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4167    5.1823    3.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    3.4998    5.0801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9400    4.0048    6.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    2.0096    5.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9198    1.8597    6.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -3.3581   -0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4265   -2.9466   -1.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2174   -1.5505   -1.5647 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0146    1.7940   -4.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0563   -0.1479   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2466   -1.5853    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -2.3587    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.7689    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -3.5372    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -4.3827    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 11  1  0  0  0  0
  7  8  2  0  0  0  0
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M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
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    1.6964    0.5961   -6.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4947    0.8353   -4.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5922   -3.9623    4.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7085   -1.8139    5.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -0.7970    4.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0928    0.4629    5.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101073D          

115120  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0032278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])C(=C([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C6([H])[H])C(=O)C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O17/c1-6-37(4)9-7-17-16(12-37)18(41)11-22-36(2,3)23(8-10-38(17,22)5)54-35-32(29(47)25(43)20(14-40)52-35)55-34-31(49)28(46)26(44)21(53-34)15-50-33-30(48)27(45)24(42)19(13-39)51-33/h6,12,17,19-35,39-40,42-49H,1,7-11,13-15H2,2-5H3/t17-,19+,20+,21+,22-,23-,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,37-,38+/m0/s1

> <INCHI_KEY>
IJHQXIGMGPMLPO-GIDJEDNVSA-N

> <FORMULA>
C38H60O17

> <MOLECULAR_WEIGHT>
788.881

> <EXACT_MASS>
788.383050472

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.28225040657887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,4bR,7R,10aR)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.3351093853333342

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.313459106367361

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847468715046752

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
188.06620000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,4bR,7R,10aR)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
    3.0251    0.7770   -6.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    0.5961   -6.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    0.4986   -5.5042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3514    1.5246   -5.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    0.8353   -4.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    0.0682   -3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.5976   -1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    1.6481   -1.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -0.1272   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.5552   -0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4668   -2.4271    0.6470 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1818   -1.7400    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -3.7461    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0928    0.4629    5.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4247    1.7474    2.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    3.1560    2.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5887    3.3517    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    2.9776    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    3.9719   -0.3810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1922    3.7559    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    4.7167   -0.4757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4973    4.4028    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    4.3607    1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9966    5.6582   -2.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7588    4.6440   -3.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.8268   -1.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5421    4.0746   -2.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    3.7690    3.8937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4167    5.1823    3.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    3.4998    5.0801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9400    4.0048    6.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    2.0096    5.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9198    1.8597    6.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -3.3581   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -2.9466   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -1.5505   -1.5647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8399   -0.4804   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -1.2450   -3.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3701   -1.3107   -4.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -0.9361   -5.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    0.8797   -5.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    0.8229   -7.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    0.4898   -7.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    1.3101   -6.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.5425   -5.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    1.5292   -4.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    1.7940   -4.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    0.4688    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -0.1479   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -2.0589   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -1.5853    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -2.3587    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3016   -3.5372    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2913   -4.6565    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6256    3.8054    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    3.6798   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    5.6695   -3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    5.8549   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    4.5823   -4.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    2.8106   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2357    3.3394    4.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    5.5058    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    4.0657    4.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    3.6239    7.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    1.4790    5.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    1.2498    5.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895   -3.0527    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -4.4550   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3129   -3.0116   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -0.6958   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    0.5290   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -0.4145   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -2.0279   -3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -0.6482   -3.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -2.3267   -4.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -1.0512   -6.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -1.6688   -5.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
 55 54  1  0
 14 11  1  0
  7  8  2  0
 51 53  1  0
  3  2  1  6
 27 47  1  0
 47 45  1  0
 45 43  1  0
 43 29  1  0
 29 28  1  0
 28 27  1  0
 43 44  1  0
 45 46  1  0
 47 48  1  0
 10  9  1  0
 30 31  1  0
  2  1  2  3
  9  7  1  0
 14 15  1  0
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 53  6  1  0
 51 52  1  1
 11 10  1  0
  3  4  1  0
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 21 22  1  0
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 32 41  1  0
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 34 33  1  0
 33 32  1  0
 37 38  1  0
 39 40  1  0
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  3 55  1  0
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 49104  1  0
 49105  1  0
 14 72  1  1
 50106  1  0
 50107  1  0
  9 63  1  0
  9 64  1  0
  5 62  1  0
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 36 91  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       3.025   0.777  -6.755  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.696   0.596  -6.725  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.787   0.499  -5.504  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.351   1.525  -5.679  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.495   0.835  -4.205  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.484   0.068  -3.097  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.196   0.598  -1.878  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.843   1.648  -1.942  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.053  -0.127  -0.547  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.514  -1.555  -0.678  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.467  -2.427   0.647  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.182  -1.740   1.837  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.255  -3.746   0.395  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.026  -2.821   1.079  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.593  -1.675   1.668  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.375  -1.942   2.836  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.560  -2.643   2.457  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.445  -2.906   3.546  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.637  -3.703   2.998  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.592  -3.962   4.023  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.904  -1.597   4.207  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.708  -1.814   5.372  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.679  -0.797   4.645  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.093   0.463   5.207  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.710  -0.578   3.482  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.514   0.016   4.017  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.470   1.440   3.877  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.425   1.747   2.811  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.639   3.156   2.626  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.589   3.352   1.432  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.002   2.978   0.180  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.147   3.972  -0.381  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.192   3.756   0.070  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.118   4.717  -0.476  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.497   4.403   0.115  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.407   4.361   1.542  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.147   4.649  -2.007  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.997   5.658  -2.554  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.732   4.827  -2.558  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.759   4.644  -3.983  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.223   3.827  -1.913  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.542   4.075  -2.419  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.246   3.769   3.894  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.417   5.182   3.752  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.324   3.500   5.080  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.940   4.005   6.277  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.032   2.010   5.221  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.920   1.860   6.292  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.847  -3.358  -0.067  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.427  -2.947  -1.481  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.217  -1.551  -1.565  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.840  -0.480  -1.174  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.728  -1.245  -3.021  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.370  -1.311  -4.105  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.205  -0.936  -5.473  0.00  0.00           C+0
HETATM   56  H   UNK     0       3.623   0.880  -5.855  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.554   0.823  -7.703  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.192   0.490  -7.687  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.952   1.310  -6.571  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.042   2.543  -5.790  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.032   1.529  -4.819  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.015   1.794  -4.191  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.404   0.469   0.100  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.056  -0.148  -0.108  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.282  -2.059  -1.286  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.247  -1.585   1.631  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.118  -2.359   2.740  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.740  -0.769   2.080  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.302  -3.537   0.145  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.256  -4.383   1.288  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.833  -4.335  -0.424  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.095  -3.606   1.845  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.782  -2.548   3.534  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.937  -3.533   4.291  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.291  -4.657   2.583  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.130  -3.154   2.188  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.268  -4.548   3.632  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.499  -0.996   3.508  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.317  -2.557   5.157  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.165  -1.316   5.465  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.877   0.241   5.755  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.154   0.078   2.720  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.463   1.851   3.652  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.324   3.630   2.404  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.969   4.377   1.365  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.457   2.694   1.559  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.489   4.973  -0.086  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.818   5.714  -0.129  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.239   5.157  -0.163  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.851   3.420  -0.212  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.626   3.805   1.725  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.541   3.680  -2.339  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.797   5.670  -3.513  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.384   5.855  -2.400  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.185   4.582  -4.241  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.049   2.811  -2.221  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.107   3.348  -2.059  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.236   3.339   4.095  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.607   5.506   4.657  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.610   4.066   4.972  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.411   3.624   7.008  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.937   1.479   5.542  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.623   1.250   5.976  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.890  -3.053   0.078  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.845  -4.455  -0.030  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.272  -3.693  -1.879  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.313  -3.012  -2.123  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.807  -0.696  -1.643  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.560   0.529  -1.488  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.019  -0.415  -0.104  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.456  -2.028  -3.285  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.209  -0.648  -3.867  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.774  -2.327  -4.172  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.576  -1.051  -6.236  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.985  -1.669  -5.726  0.00  0.00           H+0
CONECT    1    2   56   57                                                  
CONECT    2    3    1   58                                                  
CONECT    3    2    4    5   55                                             
CONECT    4    3   59   60   61                                             
CONECT    5    6    3   62                                                  
CONECT    6    7   53    5                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7                                                            
CONECT    9   10    7   63   64                                             
CONECT   10    9   11   51   65                                             
CONECT   11   14   12   10   13                                             
CONECT   12   11   66   67   68                                             
CONECT   13   11   69   70   71                                             
CONECT   14   11   15   49   72                                             
CONECT   15   14   16                                                       
CONECT   16   25   17   15   73                                             
CONECT   17   18   16                                                       
CONECT   18   21   17   19   74                                             
CONECT   19   20   18   75   76                                             
CONECT   20   19   77                                                       
CONECT   21   23   18   22   78                                             
CONECT   22   21   79                                                       
CONECT   23   25   21   24   80                                             
CONECT   24   23   81                                                       
CONECT   25   16   23   26   82                                             
CONECT   26   25   27                                                       
CONECT   27   47   28   26   83                                             
CONECT   28   29   27                                                       
CONECT   29   43   28   30   84                                             
CONECT   30   31   29   85   86                                             
CONECT   31   30   32                                                       
CONECT   32   41   33   31   87                                             
CONECT   33   34   32                                                       
CONECT   34   37   33   35   88                                             
CONECT   35   36   34   89   90                                             
CONECT   36   35   91                                                       
CONECT   37   39   34   38   92                                             
CONECT   38   37   93                                                       
CONECT   39   41   37   40   94                                             
CONECT   40   39   95                                                       
CONECT   41   32   39   42   96                                             
CONECT   42   41   97                                                       
CONECT   43   45   29   44   98                                             
CONECT   44   43   99                                                       
CONECT   45   47   43   46  100                                             
CONECT   46   45  101                                                       
CONECT   47   27   45   48  102                                             
CONECT   48   47  103                                                       
CONECT   49   14   50  104  105                                             
CONECT   50   51   49  106  107                                             
CONECT   51   53   52   50   10                                             
CONECT   52   51  108  109  110                                             
CONECT   53   51    6  111   54                                             
CONECT   54   55   53  112  113                                             
CONECT   55   54    3  114  115                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   16                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   32                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   50                                                            
CONECT  108   52                                                            
CONECT  109   52                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
CONECT  112   54                                                            
CONECT  113   54                                                            
CONECT  114   55                                                            
CONECT  115   55                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  240    0
END

RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₁₇

Average Mass

788.8810 Da

Monoisotopic Mass

788.38305 Da

IUPAC Name

(2S,4aS,4bR,7R,10aR)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])C(=C([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C6([H])[H])C(=O)C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C38H60O17/c1-6-37(4)9-7-17-16(12-37)18(41)11-22-36(2,3)23(8-10-38(17,22)5)54-35-32(29(47)25(43)20(14-40)52-35)55-34-31(49)28(46)26(44)21(53-34)15-50-33-30(48)27(45)24(42)19(13-39)51-33/h6,12,17,19-35,39-40,42-49H,1,7-11,13-15H2,2-5H3/t17-,19+,20+,21+,22-,23-,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,37-,38+/m0/s1

InChI Key

IJHQXIGMGPMLPO-GIDJEDNVSA-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
Leucas aspera	JEOL database	Sadhu, S. K., et al, J. Nat. Prod. 69, 988 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Oligosaccharide
Diterpenoid
Pimarane diterpenoid
Hydrophenanthrene
Phenanthrene
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Organic oxide
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Aldehyde
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.51	ALOGPS
logP	-1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	188.07 m³·mol⁻¹	ChemAxon
Polarizability	81.28 Å³	ChemAxon
Number of Rings	6	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

10018589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11844112

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sadhu, S. K., et al. (2006). Sadhu, S. K., et al, J. Nat. Prod. 69, 988 (2006) . J. Nat. Prod..

Showing NP-Card for leucasperoside A (NP0032278)

MOL for NP0032278 (leucasperoside A)

3D MOL for NP0032278 (leucasperoside A)

3D SDF for NP0032278 (leucasperoside A)

3D-SDF for NP0032278 (leucasperoside A)

PDB for NP0032278 (leucasperoside A)

3D PDB for NP0032278 (leucasperoside A)

SMILES for NP0032278 (leucasperoside A)

INCHI for NP0032278 (leucasperoside A)

Structure for NP0032278 (leucasperoside A)

3D Structure for NP0032278 (leucasperoside A)