NP-MRD: Showing NP-Card for sammangaoside C (NP0031435)

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Record Information

Version

2.0

Created at

2021-06-19 22:31:14 UTC

Updated at

2021-06-30 00:00:00 UTC

NP-MRD ID

NP0031435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sammangaoside C

Provided By

JEOL Database JEOL Logo

Description

Sammangaoside C belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. sammangaoside C is found in Clerodendrum inerme. sammangaoside C was first documented in 2001 (PMID: 11551560). Based on a literature review a small amount of articles have been published on Sammangaoside C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100313D          

 89 93  0  0  0  0            999 V2000
   -3.1057    0.6736    1.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    1.0856    0.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3837    1.4568   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    2.6574   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    2.6439   -1.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0975    3.8414   -1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    1.3808   -1.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6536    1.8546   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    0.8602    0.8303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1116    0.6763    1.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.3526    2.7635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6857   -0.5596    3.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3642   -1.5259    4.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.0032    3.5123 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2450   -1.1373    4.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    0.4133    2.5335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9527    1.0925    3.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    0.2466    3.6026 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4907    0.6690    4.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    0.2701    5.2737 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6733    1.5461    5.3717 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0545    2.4653    6.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796   -0.7916    4.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8346   -2.0509    4.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -0.4770    2.8801 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5579    0.1187    2.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.4494    2.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7613    0.2040    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    1.3958    1.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4136    1.5912    0.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    0.7754   -2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.4217   -2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -1.1733   -2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -0.4501   -2.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6289   -1.3890   -1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -2.0436   -2.7744 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.5292   -0.6648   -5.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0392   -1.1646   -6.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3471   -3.5021   -5.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -3.8734   -3.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7986   -4.8443   -2.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127   -3.1812   -2.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3014   -4.1576   -1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    0.4501   -0.8993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3852    1.2804    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    1.9330    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    0.2681   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3073   -0.4715    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -0.7998    3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -0.1381    6.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    2.0563    4.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785    1.3272    5.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    2.4143    6.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -0.9162    4.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862   -2.7477    4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352   -1.4148    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    0.2961    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    1.4951    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    0.8344    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    2.3770    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    2.2397   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.3133   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -0.9328   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    0.1528   -2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -2.4581   -3.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -2.1648   -5.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -0.2732   -4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.1850   -5.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4257   -2.0475   -6.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820   -2.4259   -3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7515   -4.3061   -4.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -4.4356   -3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -5.3598   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -2.7868   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -3.6491   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -0.1797   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0  0  0  0
 45 43  1  0  0  0  0
 43 41  1  0  0  0  0
 41 38  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 45  1  0  0  0  0
 38 39  1  0  0  0  0
 27 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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  7 31  1  0  0  0  0
 47 34  1  0  0  0  0
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 47  7  1  0  0  0  0
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M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
   -3.1057    0.6736    1.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    1.0856    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    1.4568   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    2.6574   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    2.6439   -1.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6733    1.5461    5.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    2.4653    6.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796   -0.7916    4.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8346   -2.0509    4.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -0.4770    2.8801 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5579    0.1187    2.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3868    1.3958    1.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9480    0.3826    4.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100313D          

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M  END
> <DATABASE_ID>
NP0031435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]([H])(O[H])[C@]2(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])C([H])=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-20(39)18(37)15(34)10(6-30)43-25)47-26-21(40)22(16(35)11(7-31)44-26)45-24-19(38)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
MZZDDHFFWNQNSE-ZSXGMOSHSA-N

> <FORMULA>
C27H42O20

> <MOLECULAR_WEIGHT>
686.613

> <EXACT_MASS>
686.226943752

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.26283857702641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4a-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-7.387900617666667

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.189289351845375

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.753820266461194

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752750818

> <JCHEM_POLAR_SURFACE_AREA>
327.6

> <JCHEM_REFRACTIVITY>
144.93970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,7aH-cyclopenta[c]pyran-4a-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
   -3.1057    0.6736    1.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    1.0856    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    1.4568   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    2.6574   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    2.6439   -1.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0975    3.8414   -1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    1.3808   -1.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6536    1.8546   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    0.8602    0.8303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1116    0.6763    1.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.3526    2.7635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6857   -0.5596    3.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -1.5259    4.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.0032    3.5123 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2450   -1.1373    4.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    0.4133    2.5335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9527    1.0925    3.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    0.2466    3.6026 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4907    0.6690    4.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    0.2701    5.2737 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6733    1.5461    5.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    2.4653    6.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796   -0.7916    4.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8346   -2.0509    4.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -0.4770    2.8801 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5579    0.1187    2.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.4494    2.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7613    0.2040    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    1.3958    1.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4136    1.5912    0.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    0.7754   -2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.4217   -2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -1.1733   -2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -0.4501   -2.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6289   -1.3890   -1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -2.0436   -2.7744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0870   -1.1209   -3.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -1.7370   -4.5947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5292   -0.6648   -5.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0392   -1.1646   -6.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6944   -2.8494   -4.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3471   -3.5021   -5.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -3.8734   -3.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7986   -4.8443   -2.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127   -3.1812   -2.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3014   -4.1576   -1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    0.4501   -0.8993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3852    1.2804    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    1.9330    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    0.2681   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    3.5358   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    2.5740   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    3.7019   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -0.0813    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -1.2967    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -0.9010    3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    0.3826    4.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -1.6724    5.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    0.8135    4.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -1.4609    4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -0.4715    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -0.7998    3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -0.1381    6.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    2.0563    4.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785    1.3272    5.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    2.4143    6.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -0.9162    4.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862   -2.7477    4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352   -1.4148    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    0.2961    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    1.4951    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    0.8344    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    2.3770    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    2.2397   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.3133   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -0.9328   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    0.1528   -2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -2.4581   -3.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -2.1648   -5.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617   -0.2732   -4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4820   -2.4259   -3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7515   -4.3061   -4.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -4.4356   -3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -5.3598   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -2.7868   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -3.6491   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -0.1797   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0
 45 43  1  0
 43 41  1  0
 41 38  1  0
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 37 36  1  0
 36 45  1  0
 38 39  1  0
 27 25  1  0
 25 23  1  0
 23 20  1  0
 20 19  1  0
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 21 22  1  0
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 29 16  1  0
 16 14  1  0
 14 11  1  0
 11 10  1  0
  7 31  1  0
 47 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  2  0
 47  7  1  0
 10  9  1  0
  9 29  1  0
 11 12  1  0
  7  5  1  0
  5  4  1  0
  4  3  2  0
  3 47  1  0
 14 15  1  0
  3  2  1  0
 43 44  1  0
  2  1  1  0
 12 13  1  0
  5  6  1  0
  7  8  1  1
 47 89  1  1
 34 35  1  0
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 27 28  1  0
 18 17  1  0
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 45 87  1  1
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 30 74  1  0
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 12 56  1  0
 12 57  1  0
  9 54  1  6
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 15 60  1  0
 16 61  1  6
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 28 72  1  0
 27 71  1  6
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 18 62  1  1
 23 67  1  1
 24 68  1  0
 25 69  1  6
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 22 66  1  0
 34 77  1  6
 32 76  1  0
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  1 48  1  0
  6 53  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  O   UNK     0      -3.106   0.674   1.528  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.561   1.086   0.248  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.384   1.457  -0.581  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.112   2.657  -1.115  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.806   2.644  -1.844  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.098   3.841  -1.562  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.100   1.381  -1.244  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.654   1.855  -0.096  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.101   0.860   0.830  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.112   0.676   1.839  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.485  -0.353   2.764  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.686  -0.560   3.739  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.364  -1.526   4.735  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.788  -0.003   3.512  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.245  -1.137   4.260  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.898   0.413   2.534  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.953   1.093   3.243  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.050   0.247   3.603  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.491   0.669   4.895  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.824   0.270   5.274  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.673   1.546   5.372  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.054   2.465   6.274  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.480  -0.792   4.375  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.835  -2.051   4.635  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.346  -0.477   2.880  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.558   0.119   2.395  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.168   0.449   2.563  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.761   0.204   1.207  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.387   1.396   1.478  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.414   1.591   0.481  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.863   0.775  -2.219  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.638  -0.422  -2.766  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.486  -1.173  -2.578  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.635  -0.450  -2.102  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.629  -1.389  -1.672  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.260  -2.044  -2.774  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.087  -1.121  -3.484  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.754  -1.737  -4.595  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.529  -0.665  -5.373  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.039  -1.165  -6.604  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.694  -2.849  -4.101  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.347  -3.502  -5.195  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.894  -3.873  -3.295  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.799  -4.844  -2.747  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.113  -3.181  -2.181  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.301  -4.158  -1.510  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.292   0.450  -0.899  0.00  0.00           C+0
HETATM   48  H   UNK     0      -2.385   1.280   1.779  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.240   1.933   0.384  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.128   0.268  -0.205  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.739   3.536  -1.044  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.982   2.574  -2.923  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.288   3.702  -0.675  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.307  -0.081   0.306  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.628  -1.297   2.220  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.570  -0.901   3.191  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.948   0.383   4.232  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.179  -1.672   5.251  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.614   0.814   4.224  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.475  -1.461   4.778  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.307  -0.472   2.027  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.731  -0.800   3.661  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.711  -0.138   6.286  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.760   2.056   4.409  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.678   1.327   5.744  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.096   2.414   6.080  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.531  -0.916   4.661  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.386  -2.748   4.236  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.235  -1.415   2.321  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.402   0.296   1.446  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.498   1.495   2.581  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.029   0.834   1.018  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.207   2.377   1.936  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.041   2.240  -0.148  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.780   1.313  -2.443  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.348  -0.933  -3.406  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.031   0.153  -2.931  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.489  -2.458  -3.438  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.006  -2.165  -5.277  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.362  -0.273  -4.778  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.876   0.185  -5.597  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.426  -2.047  -6.417  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.482  -2.426  -3.465  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.752  -4.306  -4.805  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.219  -4.436  -3.952  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.264  -5.360  -2.108  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.807  -2.787  -1.429  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.742  -3.649  -0.889  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.093  -0.180  -0.029  0.00  0.00           H+0
CONECT    1    2   48                                                       
CONECT    2    3    1   49   50                                             
CONECT    3    4   47    2                                                  
CONECT    4    5    3   51                                                  
CONECT    5    7    4    6   52                                             
CONECT    6    5   53                                                       
CONECT    7   31   47    5    8                                             
CONECT    8    7    9                                                       
CONECT    9   10   29    8   54                                             
CONECT   10   11    9                                                       
CONECT   11   14   10   12   55                                             
CONECT   12   11   13   56   57                                             
CONECT   13   12   58                                                       
CONECT   14   16   11   15   59                                             
CONECT   15   14   60                                                       
CONECT   16   17   29   14   61                                             
CONECT   17   16   18                                                       
CONECT   18   19   27   17   62                                             
CONECT   19   20   18                                                       
CONECT   20   23   19   21   63                                             
CONECT   21   20   22   64   65                                             
CONECT   22   21   66                                                       
CONECT   23   25   20   24   67                                             
CONECT   24   23   68                                                       
CONECT   25   27   23   26   69                                             
CONECT   26   25   70                                                       
CONECT   27   25   18   28   71                                             
CONECT   28   27   72                                                       
CONECT   29   16    9   30   73                                             
CONECT   30   29   74                                                       
CONECT   31    7   32   75                                                  
CONECT   32   33   31   76                                                  
CONECT   33   34   32                                                       
CONECT   34   47   33   35   77                                             
CONECT   35   34   36                                                       
CONECT   36   37   45   35   78                                             
CONECT   37   38   36                                                       
CONECT   38   41   37   39   79                                             
CONECT   39   40   38   80   81                                             
CONECT   40   39   82                                                       
CONECT   41   43   38   42   83                                             
CONECT   42   41   84                                                       
CONECT   43   45   41   44   85                                             
CONECT   44   43   86                                                       
CONECT   45   43   36   46   87                                             
CONECT   46   45   88                                                       
CONECT   47   34    7    3   89                                             
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  186    0
END

RDKit          3D

89 93  0  0  0  0  0  0  0  0999 V2000
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  6 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₂₀

Average Mass

686.6130 Da

Monoisotopic Mass

686.22694 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4a-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,7aH-cyclopenta[c]pyran-4a-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@@]([H])(O[H])[C@]2(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])C([H])=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]12[H]

InChI Identifier

InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-20(39)18(37)15(34)10(6-30)43-25)47-26-21(40)22(16(35)11(7-31)44-26)45-24-19(38)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27-/m1/s1

InChI Key

MZZDDHFFWNQNSE-ZSXGMOSHSA-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
Volkameria inermis	JEOL database	Kanchanapoom, T., et al, Phytochemistry 58, 333 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Disaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	-2.3	ALOGPS
logP	-7.4	ChemAxon
logS	-0.63	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	327.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.94 m³·mol⁻¹	ChemAxon
Polarizability	65.26 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102023622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kanchanapoom T, Kasai R, Chumsri P, Hiraga Y, Yamasaki K: Megastigmane and iridoid glucosides from Clerodendrum inerme. Phytochemistry. 2001 Sep;58(2):333-6. doi: 10.1016/s0031-9422(01)00208-4. [PubMed:11551560 ]
Kanchanapoom, T., et al. (2001). Kanchanapoom, T., et al, Phytochemistry 58, 333 (2001) . Phytochem..

Showing NP-Card for sammangaoside C (NP0031435)

MOL for NP0031435 (sammangaoside C)

3D MOL for NP0031435 (sammangaoside C)

3D SDF for NP0031435 (sammangaoside C)

3D-SDF for NP0031435 (sammangaoside C)

PDB for NP0031435 (sammangaoside C)

3D PDB for NP0031435 (sammangaoside C)

SMILES for NP0031435 (sammangaoside C)

INCHI for NP0031435 (sammangaoside C)

Structure for NP0031435 (sammangaoside C)

3D Structure for NP0031435 (sammangaoside C)