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Showing NP-Card for akemisaponin K (NP0041924)

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Record Information
Version2.0
Created at2021-06-20 23:43:11 UTC
Updated at2021-06-30 00:16:43 UTC
NP-MRD IDNP0041924
Secondary Accession NumbersNone
Natural Product Identification
Common Nameakemisaponin K
Provided ByJEOL DatabaseJEOL Logo
Description(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9S,10R,11R,12aR,12bR,14bS)-9-formyl-10,11-dihydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. akemisaponin K is found in Akebia trifoliata. akemisaponin K was first documented in 2012 (Iwanaga, S., et al.). Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9S,10R,11R,12aR,12bR,14bS)-9-formyl-10,11-dihydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0041924 (akemisaponin K)


  Mrv1652306212101433D          

138145  0  0  0  0            999 V2000
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 40103  1  0  0  0  0
M  END
Download

3D MOL for NP0041924 (akemisaponin K)

     RDKit          3D

138145  0  0  0  0  0  0  0  0999 V2000
    4.4028   -2.8259    3.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -2.0460    3.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590   -1.1710    1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -1.5417    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -1.5381    0.7877 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3021   -2.2690   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -3.4285   -0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -1.4845   -1.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -2.1183   -2.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8672   -1.2953   -3.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -1.7765   -5.1678 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5767   -0.8622   -6.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    0.4515   -6.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    1.4672   -6.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8156    1.6111   -5.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    2.5508   -4.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8631    2.0797   -2.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    0.9951   -2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.7404   -4.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4364    3.6030   -3.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    3.2127   -2.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8962    3.5756   -3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    3.0856   -2.8638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4866    1.7648   -3.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    2.9504   -1.3297 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1109    3.9324   -1.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8857    3.2255   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    3.3628   -5.5754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0404    3.1488   -5.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    2.7814   -6.7367 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2403    3.7631   -7.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -1.8098   -5.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1301   -2.3781   -6.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0437   -3.1503   -2.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -0.0949    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0969   -1.9803    3.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -2.8582    3.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1394   -1.2763    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0041924 (akemisaponin K)


  Mrv1652306212101433D          

138145  0  0  0  0            999 V2000
    4.4028   -2.8259    3.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -2.0460    3.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0041924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@](C([H])=O)(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[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[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O19/c1-20-9-12-47(14-13-45(5)22(23(47)15-20)7-8-28-43(3)16-24(50)38(59)44(4,19-49)27(43)10-11-46(28,45)6)42(60)66-41-35(57)32(54)30(52)26(64-41)18-61-39-36(58)33(55)37(25(17-48)63-39)65-40-34(56)31(53)29(51)21(2)62-40/h7,19,21,23-41,48,50-59H,1,8-18H2,2-6H3/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,43-,44-,45+,46+,47-/m0/s1

> <INCHI_KEY>
VUMJSGXWDGZMIV-NAEJGKFESA-N

> <FORMULA>
C47H72O19

> <MOLECULAR_WEIGHT>
941.074

> <EXACT_MASS>
940.466780098

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.99176356201173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9S,10R,11R,12aR,12bR,14bS)-9-formyl-10,11-dihydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
-0.8575161759999991

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201051911164942

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754330014519855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
312.04999999999995

> <JCHEM_REFRACTIVITY>
226.79430000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9S,10R,11R,12aR,12bR,14bS)-9-formyl-10,11-dihydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0041924 (akemisaponin K)

     RDKit          3D

138145  0  0  0  0  0  0  0  0999 V2000
    4.4028   -2.8259    3.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -2.0460    3.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590   -1.1710    1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -1.5417    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -1.5381    0.7877 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3021   -2.2690   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -3.4285   -0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -1.4845   -1.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -2.1183   -2.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8672   -1.2953   -3.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -1.7765   -5.1678 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5767   -0.8622   -6.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    0.4515   -6.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    1.4672   -6.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8156    1.6111   -5.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    2.5508   -4.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8631    2.0797   -2.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    0.9951   -2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.7404   -4.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4364    3.6030   -3.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    3.2127   -2.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8962    3.5756   -3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    3.0856   -2.8638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4866    1.7648   -3.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    2.9504   -1.3297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5571    3.0528   -0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    4.0334   -0.6839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4275    3.9065    0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    3.9324   -1.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8857    3.2255   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    3.3628   -5.5754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0404    3.1488   -5.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    2.7814   -6.7367 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2403    3.7631   -7.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -1.8098   -5.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1301   -2.3781   -6.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -2.6630   -4.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9231   -2.5966   -4.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -2.2151   -3.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0437   -3.1503   -2.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -0.0949    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -0.0622    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -0.8512    2.0504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7350    0.0099    3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -2.1908    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -3.2811    2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -3.3628    3.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037   -2.0139    2.9266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6897   -2.1304    3.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3155   -3.0368    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335   -2.7655    4.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5102   -2.6638    4.8147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6853   -3.1440    6.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127   -1.2155    4.7751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4024   -1.2115    5.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739   -0.5133    3.4152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7704   -0.9751    2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0411    0.9761    3.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4947    1.7595    2.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629   -0.6658    3.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8502    0.0615    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.2108    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -1.1216    1.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6973   -1.8421    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -2.3156    2.0472 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0969   -1.9803    3.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -2.8582    3.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -3.4526    4.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -0.1197    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394   -1.2763    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -2.5409    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -0.8605   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -3.1081   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.7825   -5.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -1.2382   -7.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.8332   -5.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    1.1550   -7.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    3.5055   -4.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    2.8925   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    1.7470   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    0.3156   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    1.7676   -4.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    2.1268   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    3.8149   -3.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    1.8920   -4.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    1.0027   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    1.3897   -3.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    1.9644   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    3.2719    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    5.0165   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    3.5819    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    4.9397   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    3.0654   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    4.4514   -5.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    3.5270   -5.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    2.5977   -7.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    3.4606   -7.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.8013   -5.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -2.4705   -7.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -3.7198   -4.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -2.9972   -4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -1.2401   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -3.4543   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    0.4719   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    0.4438    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    0.9854    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.4327   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    0.2980    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -0.5126    4.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    0.9605    3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -4.2141    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -3.7871    4.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -4.0936    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -1.4857    3.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489   -3.5016    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -3.8757    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594   -2.5015    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -3.8229    4.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -2.2874    5.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1425   -3.3008    4.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949   -4.0738    6.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5120   -0.6612    5.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4750   -1.7902    5.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7861   -0.6275    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8282   -2.0610    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5196   -0.5710    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240    1.3589    4.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -0.1320    3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246   -0.4397    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741    1.0710    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.7431    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    0.8841    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -2.1794    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.1755   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -2.7173    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -3.3797    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.9766    3.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.6695    4.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 43  1  0
 48114  1  1
 49 48  1  0
 52 53  1  0
 60 61  1  0
 60128  1  1
 48 47  1  0
 63 43  1  0
 45 65  1  0
 43 42  1  0
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  5  6  1  6
 45 46  2  0
 56 57  1  0
 65  5  1  0
 25 27  1  0
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 21 22  1  0
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 21 20  1  0
 46 47  1  0
 61 62  1  0
 49 51  1  0
 62 63  1  0
 51 52  1  0
 48 63  1  0
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  5  4  1  0
  4  3  1  0
 14 33  1  0
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 19 16  1  0
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  3  2  1  0
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 17 18  1  0
 54 55  1  0
 60 56  1  0
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M  END
Download

PDB for NP0041924 (akemisaponin K)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.403  -2.826   3.803  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.581  -2.046   3.085  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.059  -1.171   1.964  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.330  -1.542   0.677  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.779  -1.538   0.788  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.302  -2.269  -0.481  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.910  -3.429  -0.536  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.422  -1.484  -1.582  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.200  -2.118  -2.853  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.867  -1.295  -3.818  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.737  -1.777  -5.168  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.577  -0.862  -6.072  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.010   0.452  -6.085  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.976   1.467  -6.333  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.816   1.611  -5.184  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.352   2.551  -4.201  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.863   2.080  -2.832  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.095   0.995  -2.312  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.825   2.740  -4.221  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.436   3.603  -3.138  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.202   3.213  -2.528  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.896   3.576  -3.356  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.158   3.086  -2.864  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.487   1.765  -3.554  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.210   2.950  -1.330  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.557   3.053  -0.866  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.344   4.033  -0.684  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.428   3.906   0.746  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.111   3.932  -1.165  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.886   3.225  -0.172  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.436   3.363  -5.575  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.040   3.149  -5.835  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.265   2.781  -6.737  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.240   3.763  -7.139  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.265  -1.810  -5.591  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.130  -2.378  -6.898  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.527  -2.663  -4.604  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.923  -2.597  -4.942  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.315  -2.215  -3.158  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.044  -3.150  -2.343  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.235  -0.095   0.837  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.296  -0.062   0.873  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.943  -0.851   2.050  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.735   0.010   3.334  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.216  -2.191   2.297  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.884  -3.281   2.726  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.354  -3.363   3.007  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.104  -2.014   2.927  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.690  -2.130   3.050  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.316  -3.037   1.960  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.034  -2.765   4.432  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.510  -2.664   4.815  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.685  -3.144   6.156  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.013  -1.216   4.775  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.402  -1.212   5.119  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.774  -0.513   3.415  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.770  -0.975   2.340  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.041   0.976   3.678  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.495   1.760   2.846  0.00  0.00           O+0
HETATM   60  C   UNK     0      -5.263  -0.666   3.030  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.850   0.062   1.734  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.329   0.211   1.666  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.533  -1.122   1.758  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.697  -1.842   0.384  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.295  -2.316   2.047  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.097  -1.980   3.328  0.00  0.00           C+0
HETATM   67  H   UNK     0       5.471  -2.858   3.608  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.032  -3.453   4.609  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.881  -0.120   2.217  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.139  -1.276   1.809  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.668  -2.541   0.366  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.653  -0.861  -0.121  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.674  -3.108  -2.855  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.174  -2.783  -5.223  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.602  -1.238  -7.100  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.602  -0.833  -5.684  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.624   1.155  -7.162  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.850   3.506  -4.412  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.809   2.893  -2.101  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.904   1.747  -2.897  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.034   0.316  -3.017  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.330   1.768  -4.113  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.221   2.127  -2.363  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.911   3.815  -3.186  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.481   1.892  -4.642  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.735   1.003  -3.326  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.469   1.390  -3.252  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.849   1.964  -1.014  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.493   3.272   0.086  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.758   5.016  -0.939  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.543   3.582   1.023  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.539   4.940  -1.224  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.763   3.065  -0.575  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.566   4.451  -5.531  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.441   3.527  -5.068  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.613   2.598  -7.599  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.623   3.461  -7.982  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.165  -0.801  -5.621  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.836  -2.470  -7.032  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.252  -3.720  -4.717  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.388  -2.997  -4.178  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.787  -1.240  -2.994  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.471  -3.454  -1.606  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.569   0.472  -0.040  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.639   0.444   1.701  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.618   0.985   0.915  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.639  -0.433  -0.094  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.309   0.298   3.473  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.033  -0.513   4.248  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.271   0.961   3.297  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.342  -4.214   2.878  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.477  -3.787   4.010  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.764  -4.094   2.305  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.826  -1.486   3.849  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.249  -3.502   2.284  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.673  -3.876   1.688  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.559  -2.502   1.042  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.740  -3.823   4.454  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.439  -2.287   5.223  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.143  -3.301   4.189  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.395  -4.074   6.171  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.512  -0.661   5.581  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.475  -1.790   5.906  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.786  -0.628   2.567  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.828  -2.061   2.255  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.520  -0.571   1.354  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.724   1.359   4.664  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.729  -0.132   3.835  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.225  -0.440   0.838  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.274   1.071   1.709  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.069   0.743   0.745  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.060   0.884   2.483  0.00  0.00           H+0
HETATM  133  H   UNK     0      -3.714  -2.179   0.202  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.476  -1.176  -0.456  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.050  -2.717   0.286  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.508  -3.380   1.856  0.00  0.00           H+0
HETATM  137  H   UNK     0       1.874  -0.977   3.695  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.805  -2.670   4.131  0.00  0.00           H+0
CONECT    1    2   67   68                                                  
CONECT    2    3   66    1                                                  
CONECT    3    4    2   69   70                                             
CONECT    4    5    3   71   72                                             
CONECT    5   41    6   65    4                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9   39   10    8   73                                             
CONECT   10   11    9                                                       
CONECT   11   35   10   12   74                                             
CONECT   12   11   13   75   76                                             
CONECT   13   12   14                                                       
CONECT   14   33   15   13   77                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   78                                             
CONECT   17   16   18   79   80                                             
CONECT   18   17   81                                                       
CONECT   19   31   16   20   82                                             
CONECT   20   21   19                                                       
CONECT   21   29   22   20   83                                             
CONECT   22   21   23                                                       
CONECT   23   22   25   24   84                                             
CONECT   24   23   85   86   87                                             
CONECT   25   27   23   26   88                                             
CONECT   26   25   89                                                       
CONECT   27   25   29   28   90                                             
CONECT   28   27   91                                                       
CONECT   29   27   21   30   92                                             
CONECT   30   29   93                                                       
CONECT   31   33   19   32   94                                             
CONECT   32   31   95                                                       
CONECT   33   14   31   34   96                                             
CONECT   34   33   97                                                       
CONECT   35   37   11   36   98                                             
CONECT   36   35   99                                                       
CONECT   37   39   35   38  100                                             
CONECT   38   37  101                                                       
CONECT   39    9   37   40  102                                             
CONECT   40   39  103                                                       
CONECT   41   42    5  104  105                                             
CONECT   42   43   41  106  107                                             
CONECT   43   45   63   42   44                                             
CONECT   44   43  108  109  110                                             
CONECT   45   43   65   46                                                  
CONECT   46   45   47  111                                                  
CONECT   47   48   46  112  113                                             
CONECT   48  114   49   47   63                                             
CONECT   49   48   51   50   60                                             
CONECT   50   49  115  116  117                                             
CONECT   51   49   52  118  119                                             
CONECT   52   53   51   54  120                                             
CONECT   53   52  121                                                       
CONECT   54   55   56   52  122                                             
CONECT   55   54  123                                                       
CONECT   56   57   60   54   58                                             
CONECT   57   56  124  125  126                                             
CONECT   58   56   59  127                                                  
CONECT   59   58                                                            
CONECT   60   61  128   56   49                                             
CONECT   61   60   62  129  130                                             
CONECT   62   61   63  131  132                                             
CONECT   63   43   62   48   64                                             
CONECT   64   63  133  134  135                                             
CONECT   65   45    5   66  136                                             
CONECT   66   65    2  137  138                                             
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    9                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   14                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   21                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   55                                                            
CONECT  124   57                                                            
CONECT  125   57                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   60                                                            
CONECT  129   61                                                            
CONECT  130   61                                                            
CONECT  131   62                                                            
CONECT  132   62                                                            
CONECT  133   64                                                            
CONECT  134   64                                                            
CONECT  135   64                                                            
CONECT  136   65                                                            
CONECT  137   66                                                            
CONECT  138   66                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  290    0
END
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3D PDB for NP0041924 (akemisaponin K)

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SMILES for NP0041924 (akemisaponin K)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@](C([H])=O)(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[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[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0041924 (akemisaponin K)
InChI=1S/C47H72O19/c1-20-9-12-47(14-13-45(5)22(23(47)15-20)7-8-28-43(3)16-24(50)38(59)44(4,19-49)27(43)10-11-46(28,45)6)42(60)66-41-35(57)32(54)30(52)26(64-41)18-61-39-36(58)33(55)37(25(17-48)63-39)65-40-34(56)31(53)29(51)21(2)62-40/h7,19,21,23-41,48,50-59H,1,8-18H2,2-6H3/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,43-,44-,45+,46+,47-/m0/s1
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Synonyms
ValueSource
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4as,6as,6BR,8ar,9S,10R,11R,12ar,12BR,14BS)-9-formyl-10,11-dihydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidGenerator
Chemical FormulaC47H72O19
Average Mass941.0740 Da
Monoisotopic Mass940.46678 Da
IUPAC Name(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9S,10R,11R,12aR,12bR,14bS)-9-formyl-10,11-dihydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9S,10R,11R,12aR,12bR,14bS)-9-formyl-10,11-dihydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@](C([H])=O)(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[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[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C47H72O19/c1-20-9-12-47(14-13-45(5)22(23(47)15-20)7-8-28-43(3)16-24(50)38(59)44(4,19-49)27(43)10-11-46(28,45)6)42(60)66-41-35(57)32(54)30(52)26(64-41)18-61-39-36(58)33(55)37(25(17-48)63-39)65-40-34(56)31(53)29(51)21(2)62-40/h7,19,21,23-41,48,50-59H,1,8-18H2,2-6H3/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,43-,44-,45+,46+,47-/m0/s1
InChI KeyVUMJSGXWDGZMIV-NAEJGKFESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Akebia trifoliataJEOL database
    • Iwanaga, S., et al, Chem. Pharm. Bull. 60, 1264 (2012)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Steroidal glycoside
    • 

  • Oligosaccharide
    • 

  • Diterpenoid
    • 

  • 12-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 12-beta-hydroxysteroid
    • 

  • Terpene glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Primary alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.02ALOGPS
logP-0.86ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area312.05 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity226.79 m³·mol⁻¹ChemAxon
Polarizability96.99 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71472981  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Iwanaga, S., et al. (2012). Iwanaga, S., et al, Chem. Pharm. Bull. 60, 1264 (2012). Chem. Pharm. Bull..