NP-MRD: Showing NP-Card for Scorzocreticoside II (NP0026015)

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Record Information

Version

2.0

Created at

2021-06-19 17:59:03 UTC

Updated at

2021-06-29 23:51:18 UTC

NP-MRD ID

NP0026015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scorzocreticoside II

Provided By

JEOL Database JEOL Logo

Description

Scorzocreticoside II is found in Scorzonera cretica and Scorzpnera cretica. Scorzocreticoside II was first documented in 2001 (Paraschos, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119593D          

 76 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
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 38 40  1  0
 40  7  1  0
  7  8  1  0
  7  6  1  0
  6  5  2  0
 31 33  1  0
  5  4  1  0
 33 35  1  0
  4  3  2  0
 35 16  1  0
  3 42  1  0
 16 17  1  0
 42 41  2  0
 41  6  1  0
 17 18  1  0
  3  2  1  0
 18 31  1  0
 11 12  1  0
 14 15  1  0
 38 39  2  0
 16 15  1  0
  2  1  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 21 20  1  0
 31 32  1  0
 18 19  1  0
 30 68  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 23 59  1  1
 29 67  1  1
 26 64  1  0
 25 63  1  6
 21 58  1  1
 28 66  1  0
 27 65  1  1
 32 70  1  0
 31 69  1  6
 16 54  1  1
 19 56  1  0
 19 57  1  0
 18 55  1  1
 35 73  1  6
 36 74  1  0
 33 71  1  1
 34 72  1  0
 13 53  1  0
 10 51  1  0
  7 48  1  6
  8 49  1  0
  8 50  1  0
  5 47  1  0
  4 46  1  0
 42 76  1  0
 41 75  1  0
 12 52  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652306192119593D          

 76 80  0  0  0  0            999 V2000
  -10.0149    2.0671    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9463    2.6533    0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132    2.0795    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4137    0.9530    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017    0.4676    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.1035    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.5753    0.3341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4396   -0.4808   -0.7457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0267   -0.9766   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -1.4177   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -1.9121   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -2.3521   -2.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -1.9664   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -1.5126    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.6859    1.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -0.7266    2.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2806   -0.2143    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    0.6130    1.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2018    1.0088    0.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7447   -0.1872   -0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    0.0613   -1.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6136    0.5607   -2.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.3490   -2.8116 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7531    0.3329   -3.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -1.6921   -3.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1023   -2.6557   -3.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -2.2731   -2.2408 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7526   -3.4347   -2.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564   -1.2493   -1.8298 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0594   -1.0390   -2.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.8480    2.3511 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9273    2.6726    2.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    1.4013    3.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4372    2.5611    4.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    0.4283    3.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2602   -0.0285    4.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -1.0460    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -0.6729    1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -0.9637    2.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    0.0122    1.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    2.2323   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6899    2.7130   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1987    1.0381    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8276    2.1136    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9193    2.6477    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1745    0.4265    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8941   -0.4131    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.4212    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -0.0544   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146   -1.3345   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.3946   -2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -2.6707   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -2.3713   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -1.2941    2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    0.0162    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    1.5017   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.6786    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    0.8229   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -0.5097   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.5455   -4.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    1.2970   -3.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -0.2769   -4.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -1.5715   -4.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.4406   -4.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -2.6123   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -4.0077   -3.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -1.6552   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811   -1.9401   -3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    2.4608    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    3.3093    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    0.9468    4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    2.2033    4.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    0.9684    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -0.5619    4.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070    2.7512   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9168    3.5922   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0  0  0  0
 33 34  1  0  0  0  0
 19 20  1  0  0  0  0
 11 13  2  0  0  0  0
 23 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 37  2  0  0  0  0
 22 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 37  1  0  0  0  0
 21 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 23  1  0  0  0  0
 29 30  1  0  0  0  0
  9  8  1  0  0  0  0
 37 38  1  0  0  0  0
 38 40  1  0  0  0  0
 40  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
 31 33  1  0  0  0  0
  5  4  1  0  0  0  0
 33 35  1  0  0  0  0
  4  3  2  0  0  0  0
 35 16  1  0  0  0  0
  3 42  1  0  0  0  0
 16 17  1  0  0  0  0
 42 41  2  0  0  0  0
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 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 18 31  1  0  0  0  0
 11 12  1  0  0  0  0
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 38 39  2  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 21 20  1  0  0  0  0
 31 32  1  0  0  0  0
 18 19  1  0  0  0  0
 30 68  1  0  0  0  0
 24 60  1  0  0  0  0
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 29 67  1  1  0  0  0
 26 64  1  0  0  0  0
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 21 58  1  1  0  0  0
 28 66  1  0  0  0  0
 27 65  1  1  0  0  0
 32 70  1  0  0  0  0
 31 69  1  6  0  0  0
 16 54  1  1  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 18 55  1  1  0  0  0
 35 73  1  6  0  0  0
 36 74  1  0  0  0  0
 33 71  1  1  0  0  0
 34 72  1  0  0  0  0
 13 53  1  0  0  0  0
 10 51  1  0  0  0  0
  7 48  1  6  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  5 47  1  0  0  0  0
  4 46  1  0  0  0  0
 42 76  1  0  0  0  0
 41 75  1  0  0  0  0
 12 52  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([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])=C2C(=O)O[C@]([H])(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C([H])([H])C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-20(30)22(32)24(34)27(39-11)38-10-18-21(31)23(33)25(35)28(42-18)41-17-9-14(29)7-13-8-16(40-26(36)19(13)17)12-3-5-15(37-2)6-4-12/h3-7,9,11,16,18,20-25,27-35H,8,10H2,1-2H3/t11-,16-,18-,20-,21-,22+,23+,24+,25-,27+,28-/m0/s1

> <INCHI_KEY>
ZJIHCERYVFDLJQ-HDQQFXISSA-N

> <FORMULA>
C28H34O14

> <MOLECULAR_WEIGHT>
594.566

> <EXACT_MASS>
594.194855775

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.463622462055355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.15594420766666583

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.9121612596243

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.423792964366514

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
139.11470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
  -10.0149    2.0671    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9463    2.6533    0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132    2.0795    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4137    0.9530    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017    0.4676    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.1035    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.5753    0.3341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4396   -0.4808   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267   -0.9766   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -1.4177   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -1.9121   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -2.3521   -2.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -1.9664   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -1.5126    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.6859    1.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -0.7266    2.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2806   -0.2143    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    0.6130    1.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2018    1.0088    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -0.1872   -0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    0.0613   -1.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6136    0.5607   -2.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.3490   -2.8116 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7531    0.3329   -3.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -1.6921   -3.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1023   -2.6557   -3.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -2.2731   -2.2408 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7526   -3.4347   -2.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564   -1.2493   -1.8298 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0594   -1.0390   -2.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.8480    2.3511 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9273    2.6726    2.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    1.4013    3.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4372    2.5611    4.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    0.4283    3.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2602   -0.0285    4.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -1.0460    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -0.6729    1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -0.9637    2.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    0.0122    1.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    2.2323   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6899    2.7130   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8276    2.1136    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8941   -0.4131    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.4212    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -0.0544   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146   -1.3345   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.3946   -2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -2.6707   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -2.3713   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -1.2941    2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    0.0162    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    1.5017   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9115   -0.5097   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.5455   -4.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    1.2970   -3.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -0.2769   -4.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -1.5715   -4.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.4406   -4.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -2.6123   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -4.0077   -3.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -1.6552   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811   -1.9401   -3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    2.4608    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    3.3093    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1674    0.9684    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -0.5619    4.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070    2.7512   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9168    3.5922   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0
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  9 10  2  0
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  6  5  2  0
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  4  3  2  0
 35 16  1  0
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 33 71  1  1
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 13 53  1  0
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  7 48  1  6
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  8 50  1  0
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 42 76  1  0
 41 75  1  0
 12 52  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0     -10.015   2.067   0.782  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.946   2.653   0.050  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.713   2.079   0.191  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.414   0.953   0.955  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.102   0.468   1.011  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.067   1.103   0.309  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.647   0.575   0.334  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.440  -0.481  -0.746  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.027  -0.977  -0.636  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.339  -1.418  -1.772  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.047  -1.912  -1.650  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.559  -2.352  -2.788  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.582  -1.966  -0.412  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.092  -1.513   0.730  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.511  -1.686   1.946  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.532  -0.727   2.301  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.281  -0.214   1.193  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.385   0.613   1.614  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.202   1.009   0.377  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.745  -0.187  -0.196  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.468   0.061  -1.402  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.614   0.561  -2.438  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.577  -0.349  -2.812  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.753   0.333  -3.900  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.147  -1.692  -3.293  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.102  -2.656  -3.519  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.098  -2.273  -2.241  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.753  -3.435  -2.786  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.156  -1.249  -1.830  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.059  -1.039  -2.928  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.857   1.848   2.351  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.927   2.673   2.815  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.015   1.401   3.546  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.437   2.561   4.168  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.916   0.428   3.121  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.260  -0.029   4.312  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.415  -1.046   0.629  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.209  -0.673   1.839  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.854  -0.964   2.974  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.364   0.012   1.630  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.379   2.232  -0.461  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.690   2.713  -0.516  0.00  0.00           C+0
HETATM   43  H   UNK     0     -10.199   1.038   0.456  0.00  0.00           H+0
HETATM   44  H   UNK     0      -9.828   2.114   1.860  0.00  0.00           H+0
HETATM   45  H   UNK     0     -10.919   2.648   0.576  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.175   0.427   1.522  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.894  -0.413   1.617  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.957   1.421   0.202  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.626  -0.054  -1.738  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.115  -1.335  -0.606  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.810  -1.395  -2.752  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.463  -2.671  -2.584  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.585  -2.371  -0.314  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.217  -1.294   2.944  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.035   0.016   2.267  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.551   1.502  -0.354  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.025   1.679   0.647  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.236   0.823  -1.221  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.912  -0.510  -1.955  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.370   0.546  -4.780  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.375   1.297  -3.542  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.900  -0.277  -4.209  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.691  -1.571  -4.238  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.717  -2.441  -4.392  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.531  -2.612  -1.366  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.029  -4.008  -3.108  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.752  -1.655  -1.004  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.281  -1.940  -3.240  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.241   2.461   1.681  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.511   3.309   3.433  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.656   0.947   4.313  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.797   2.203   4.819  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.167   0.968   2.530  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.513  -0.562   4.007  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.607   2.751  -1.025  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.917   3.592  -1.115  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    4   42    2                                                  
CONECT    4    5    3   46                                                  
CONECT    5    6    4   47                                                  
CONECT    6    7    5   41                                                  
CONECT    7   40    8    6   48                                             
CONECT    8    9    7   49   50                                             
CONECT    9   10   37    8                                                  
CONECT   10    9   11   51                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11   52                                                       
CONECT   13   11   14   53                                                  
CONECT   14   13   37   15                                                  
CONECT   15   14   16                                                       
CONECT   16   35   17   15   54                                             
CONECT   17   16   18                                                       
CONECT   18   17   31   19   55                                             
CONECT   19   20   18   56   57                                             
CONECT   20   19   21                                                       
CONECT   21   22   29   20   58                                             
CONECT   22   23   21                                                       
CONECT   23   22   25   24   59                                             
CONECT   24   23   60   61   62                                             
CONECT   25   27   23   26   63                                             
CONECT   26   25   64                                                       
CONECT   27   29   25   28   65                                             
CONECT   28   27   66                                                       
CONECT   29   21   27   30   67                                             
CONECT   30   29   68                                                       
CONECT   31   33   18   32   69                                             
CONECT   32   31   70                                                       
CONECT   33   34   31   35   71                                             
CONECT   34   33   72                                                       
CONECT   35   36   33   16   73                                             
CONECT   36   35   74                                                       
CONECT   37   14    9   38                                                  
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38    7                                                       
CONECT   41   42    6   75                                                  
CONECT   42    3   41   76                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   41                                                            
CONECT   76   42                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
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   -8.9463    2.6533    0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132    2.0795    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4137    0.9530    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017    0.4676    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.1035    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.5753    0.3341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4396   -0.4808   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267   -0.9766   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -1.4177   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -1.9121   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -2.3521   -2.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -1.9664   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -1.5126    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.6859    1.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -0.7266    2.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2806   -0.2143    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    0.6130    1.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2018    1.0088    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -0.1872   -0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6136    0.5607   -2.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.3490   -2.8116 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7531    0.3329   -3.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -1.6921   -3.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1023   -2.6557   -3.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -2.2731   -2.2408 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7526   -3.4347   -2.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564   -1.2493   -1.8298 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0594   -1.0390   -2.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.8480    2.3511 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9273    2.6726    2.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    1.4013    3.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4372    2.5611    4.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    0.4283    3.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2602   -0.0285    4.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -1.0460    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -0.6729    1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -0.9637    2.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3790    2.2323   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4629   -2.6707   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -2.3713   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3698    0.5455   -4.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    1.2970   -3.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -0.2769   -4.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -1.5715   -4.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.4406   -4.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7521   -1.6552   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811   -1.9401   -3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    2.4608    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    3.3093    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₁₄

Average Mass

594.5660 Da

Monoisotopic Mass

594.19486 Da

IUPAC Name

(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-1-one

Traditional Name

(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2-benzopyran-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([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])=C2C(=O)O[C@]([H])(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C([H])([H])C2=C1[H]

InChI Identifier

InChI=1S/C28H34O14/c1-11-20(30)22(32)24(34)27(39-11)38-10-18-21(31)23(33)25(35)28(42-18)41-17-9-14(29)7-13-8-16(40-26(36)19(13)17)12-3-5-15(37-2)6-4-12/h3-7,9,11,16,18,20-25,27-35H,8,10H2,1-2H3/t11-,16-,18-,20-,21-,22+,23+,24+,25-,27+,28-/m0/s1

InChI Key

ZJIHCERYVFDLJQ-HDQQFXISSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Scorzonera cretica	Plant	KNApSAcK
Scorzpnera cretica	JEOL database	Paraschos, S., et al, J. Nat. Prod. 64, 1585 (2001)

Chemical Taxonomy

Classification

Not classified

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	-0.12	ALOGPS
logP	-0.16	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.42	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.11 m³·mol⁻¹	ChemAxon
Polarizability	59.46 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

Not Available

References

General References

Paraschos, S., et al. (2001). Paraschos, S., et al, J. Nat. Prod. 64, 1585 (2001). J. Nat. Prod..

Showing NP-Card for Scorzocreticoside II (NP0026015)

MOL for NP0026015 (Scorzocreticoside II)

3D MOL for NP0026015 (Scorzocreticoside II)

3D SDF for NP0026015 (Scorzocreticoside II)

3D-SDF for NP0026015 (Scorzocreticoside II)

PDB for NP0026015 (Scorzocreticoside II)

3D PDB for NP0026015 (Scorzocreticoside II)

SMILES for NP0026015 (Scorzocreticoside II)

INCHI for NP0026015 (Scorzocreticoside II)

Structure for NP0026015 (Scorzocreticoside II)

3D Structure for NP0026015 (Scorzocreticoside II)