NP-MRD: Showing NP-Card for stauntosaponin B (NP0041640)

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Record Information

Version

2.0

Created at

2021-06-20 23:30:12 UTC

Updated at

2021-06-30 00:16:16 UTC

NP-MRD ID

NP0041640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stauntosaponin B

Provided By

JEOL Database JEOL Logo

Description

stauntosaponin B is found in Cynanchum stauntonii (Decne.) Schltr.ex Levl. stauntosaponin B was first documented in 2012 (Shibano, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101303D          

 74 80  0  0  0  0            999 V2000
    9.0394    1.5391   -3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    1.8133   -4.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433    2.4786   -3.7718 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2602    2.8528   -5.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0840    3.7920   -5.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    3.4332   -4.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1327    3.7079   -6.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    2.5113   -4.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    2.2673   -2.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7908    1.3591   -2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    9.0394    1.5391   -3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    1.8133   -4.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
  2  1  1  0
 22 23  1  6
 30 32  1  0
 35 36  1  0
  6  7  1  0
  9 10  1  0
  9 47  1  1
  4 41  1  6
  5 42  1  0
  3 40  1  1
 35 73  1  6
  7 44  1  0
  7 45  1  0
  7 46  1  0
  6 43  1  1
 14 50  1  0
 15 51  1  0
 28 62  1  0
 28 63  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 12 49  1  0
 11 48  1  1
 31 65  1  0
 31 66  1  0
 31 67  1  0
 27 60  1  0
 27 61  1  0
 20 53  1  0
 20 54  1  0
 25 58  1  0
 25 59  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 36 74  1  0
M  END


  Mrv1652306212101303D          

 74 80  0  0  0  0            999 V2000
    9.0394    1.5391   -3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    1.8133   -4.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433    2.4786   -3.7718 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2602    2.8528   -5.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0840    3.7920   -5.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    3.4332   -4.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1327    3.7079   -6.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    2.5113   -4.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    2.2673   -2.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7908    1.3591   -2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    1.8568   -1.8420 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1439    1.5707   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    0.9842    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.8024    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    0.4657    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    0.3032    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.2255    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.5433    2.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -0.4671    3.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9890   -1.7963    3.5100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2394   -1.9025    2.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -1.2075    1.5805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4725   -0.6726    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -2.0909    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -1.8372    0.3168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9995   -0.3877    0.7357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0228    0.5716   -0.4571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6960    0.4855   -1.2243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4889    0.8440   -0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0886    0.5030   -0.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0827   -1.0245   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    1.2216   -2.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5065    1.1960   -2.8291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0614   -0.1326    1.7689 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0061    1.6151   -2.9138 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5288    1.4558   -1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1379    2.4060   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265    1.3020   -3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    0.6639   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244    3.3938   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    1.9561   -5.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    3.3873   -5.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    4.3824   -4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    4.0901   -5.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086    2.7864   -6.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    4.4402   -6.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    3.2045   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.9477   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    1.9089    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    0.9414    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.3005    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    0.3031    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -2.6479    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -1.8410    4.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205   -0.1393    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849   -1.4959    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8821   -0.0034    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -2.0356   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -2.5612    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    0.3399   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    1.6058   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.5192   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    1.1757   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    1.9412   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -1.2843   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.5978   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -1.3945   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    2.2687   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    0.7586   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    1.7177   -3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.1675   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575    0.8888    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    0.6092   -3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406    0.9533   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 32 33  1  0  0  0  0
  3  2  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 30 13  1  0  0  0  0
 30 31  1  6  0  0  0
 33 11  1  0  0  0  0
 26 27  1  6  0  0  0
 11 10  1  0  0  0  0
 26 17  1  0  0  0  0
  9 35  1  0  0  0  0
 35  3  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 34 26  1  0  0  0  0
 34 19  1  0  0  0  0
 30 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 29 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
  4  6  1  0  0  0  0
 26 25  1  0  0  0  0
  6  8  1  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  0  0  0  0
  8  9  1  0  0  0  0
 29 64  1  1  0  0  0
 29 28  1  0  0  0  0
 34 72  1  1  0  0  0
 16 17  2  0  0  0  0
 19 52  1  1  0  0  0
 27 28  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  6  0  0  0
 30 32  1  0  0  0  0
 35 36  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 47  1  1  0  0  0
  4 41  1  6  0  0  0
  5 42  1  0  0  0  0
  3 40  1  1  0  0  0
 35 73  1  6  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  6 43  1  1  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 12 49  1  0  0  0  0
 11 48  1  1  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])C([H])=C3C([H])=C([H])C4=C5O[C@]6([H])C([H])([H])O[C@@]7(OC([H])([H])[C@@]5(C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]67[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-14-20(29)22(31-4)21(30)25(34-14)35-16-7-9-26(2)15(11-16)5-6-17-18(26)8-10-28-13-33-27(3)23(28)19(12-32-27)36-24(17)28/h5-6,11,14,16,18-23,25,29-30H,7-10,12-13H2,1-4H3/t14-,16+,18+,19-,20-,21-,22+,23-,25+,26+,27-,28+/m1/s1

> <INCHI_KEY>
IOHDZHGPFHNSQP-DREBAJGFSA-N

> <FORMULA>
C28H38O8

> <MOLECULAR_WEIGHT>
502.604

> <EXACT_MASS>
502.256668184

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.58158668562985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-{[(1R,4R,5R,8S,16S,19S,22R)-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{19,22}]docosa-9,11,13-trien-8-yl]oxy}-4-methoxy-6-methyloxane-3,5-diol

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.4083437696666654

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.299955439110736

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.295915474551904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.590371638597864

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
131.82700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2-{[(1R,4R,5R,8S,16S,19S,22R)-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{19,22}]docosa-9,11,13-trien-8-yl]oxy}-4-methoxy-6-methyloxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    9.0394    1.5391   -3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    1.8133   -4.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433    2.4786   -3.7718 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2602    2.8528   -5.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0840    3.7920   -5.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    3.4332   -4.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1327    3.7079   -6.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    2.5113   -4.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    2.2673   -2.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7908    1.3591   -2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    1.8568   -1.8420 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1439    1.5707   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    0.9842    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.8024    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    0.4657    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    0.3032    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.2255    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.5433    2.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -0.4671    3.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9890   -1.7963    3.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394   -1.9025    2.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -1.2075    1.5805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4725   -0.6726    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -2.0909    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -1.8372    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -0.3877    0.7357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0228    0.5716   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.4855   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    0.8440   -0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0886    0.5030   -0.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0827   -1.0245   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    1.2216   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    1.1960   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   -0.1326    1.7689 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0061    1.6151   -2.9138 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5288    1.4558   -1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1379    2.4060   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265    1.3020   -3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    0.6639   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244    3.3938   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    1.9561   -5.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    3.3873   -5.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    4.3824   -4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    4.0901   -5.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086    2.7864   -6.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    4.4402   -6.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    3.2045   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.9477   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    1.9089    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    0.9414    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.3005    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    0.3031    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -2.6479    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -1.8410    4.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205   -0.1393    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849   -1.4959    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8821   -0.0034    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -2.0356   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -2.5612    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    0.3399   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    1.6058   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.5192   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    1.1757   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    1.9412   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -1.2843   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.5978   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -1.3945   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    2.2687   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    0.7586   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    1.7177   -3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.1675   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575    0.8888    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    0.6092   -3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406    0.9533   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 32 33  1  0
  3  2  1  0
 13 12  2  0
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 35  3  1  0
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  8  9  1  0
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 16 17  2  0
 19 52  1  1
 27 28  1  0
  2  1  1  0
 22 23  1  6
 30 32  1  0
 35 36  1  0
  6  7  1  0
  9 10  1  0
  9 47  1  1
  4 41  1  6
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  3 40  1  1
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  7 46  1  0
  6 43  1  1
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  1 37  1  0
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  1 39  1  0
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 23 57  1  0
 36 74  1  0
M  END

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       9.039   1.539  -3.058  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.171   1.813  -4.150  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.943   2.479  -3.772  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.260   2.853  -5.099  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.084   3.792  -5.799  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.863   3.433  -4.857  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.133   3.708  -6.167  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.066   2.511  -4.107  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.611   2.267  -2.818  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.791   1.359  -2.072  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.472   1.857  -1.842  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.144   1.571  -0.405  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.009   0.984   0.017  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.759   0.802   1.439  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.441   0.466   1.936  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.619   0.303   1.103  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.765  -0.226   1.564  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.975  -0.543   2.897  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.394  -0.467   3.089  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.989  -1.796   3.510  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.239  -1.903   2.825  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.111  -1.208   1.581  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.473  -0.673   1.173  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.649  -2.091   0.554  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.259  -1.837   0.317  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.999  -0.388   0.736  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.023   0.572  -0.457  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.696   0.486  -1.224  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.489   0.844  -0.323  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.089   0.503  -0.947  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.083  -1.024  -1.155  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.067   1.222  -2.317  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.506   1.196  -2.829  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.061  -0.133   1.769  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.006   1.615  -2.914  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.529   1.456  -1.581  0.00  0.00           O+0
HETATM   37  H   UNK     0       9.138   2.406  -2.398  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.027   1.302  -3.465  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.692   0.664  -2.503  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.224   3.394  -3.233  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.188   1.956  -5.729  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.975   3.387  -5.810  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.932   4.382  -4.309  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.126   4.090  -5.968  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.009   2.786  -6.747  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.665   4.440  -6.781  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.678   3.204  -2.248  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.436   2.948  -1.965  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.883   1.909   0.318  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.591   0.941   2.126  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.546   0.301   3.006  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.606   0.303   3.840  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.355  -2.648   3.240  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.167  -1.841   4.588  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.420  -0.139   0.218  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.185  -1.496   1.047  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.882  -0.003   1.936  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.051  -2.036  -0.739  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.680  -2.561   0.902  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.859   0.340  -1.128  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.170   1.606  -0.119  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.586  -0.519  -1.644  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.739   1.176  -2.075  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.530   1.941  -0.212  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.114  -1.284  -1.420  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.161  -1.598  -0.254  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.559  -1.395  -1.961  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.253   2.269  -2.230  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.582   0.759  -3.070  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.556   1.718  -3.792  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.821   0.168  -3.044  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.457   0.889   1.775  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.934   0.609  -3.346  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.841   0.953  -1.100  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    2   35    4   40                                             
CONECT    4    5    3    6   41                                             
CONECT    5    4   42                                                       
CONECT    6    4    8    7   43                                             
CONECT    7    6   44   45   46                                             
CONECT    8    6    9                                                       
CONECT    9   35    8   10   47                                             
CONECT   10   11    9                                                       
CONECT   11   12   33   10   48                                             
CONECT   12   13   11   49                                                  
CONECT   13   12   30   14                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   16   51                                                  
CONECT   16   15   29   17                                                  
CONECT   17   26   18   16                                                  
CONECT   18   17   19                                                       
CONECT   19   18   34   20   52                                             
CONECT   20   19   21   53   54                                             
CONECT   21   20   22                                                       
CONECT   22   21   34   24   23                                             
CONECT   23   22   55   56   57                                             
CONECT   24   22   25                                                       
CONECT   25   26   24   58   59                                             
CONECT   26   27   17   34   25                                             
CONECT   27   26   28   60   61                                             
CONECT   28   29   27   62   63                                             
CONECT   29   30   16   64   28                                             
CONECT   30   13   31   29   32                                             
CONECT   31   30   65   66   67                                             
CONECT   32   33   30   68   69                                             
CONECT   33   32   11   70   71                                             
CONECT   34   26   19   22   72                                             
CONECT   35    9    3   36   73                                             
CONECT   36   35   74                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  160    0
END

RDKit          3D

74 80  0  0  0  0  0  0  0  0999 V2000
    9.0394    1.5391   -3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    1.8133   -4.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433    2.4786   -3.7718 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2602    2.8528   -5.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0840    3.7920   -5.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    3.4332   -4.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1327    3.7079   -6.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    2.5113   -4.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    2.2673   -2.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7908    1.3591   -2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    1.8568   -1.8420 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1439    1.5707   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    0.9842    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.8024    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    0.4657    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    0.3032    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.2255    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.5433    2.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -0.4671    3.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9890   -1.7963    3.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394   -1.9025    2.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -1.2075    1.5805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4725   -0.6726    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -2.0909    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -1.8372    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -0.3877    0.7357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0228    0.5716   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.4855   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    0.8440   -0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0886    0.5030   -0.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0827   -1.0245   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    1.2216   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    1.1960   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   -0.1326    1.7689 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0061    1.6151   -2.9138 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5288    1.4558   -1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1379    2.4060   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265    1.3020   -3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    0.6639   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244    3.3938   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    1.9561   -5.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    3.3873   -5.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    4.3824   -4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    4.0901   -5.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086    2.7864   -6.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    4.4402   -6.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    3.2045   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.9477   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    1.9089    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    0.9414    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.3005    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    0.3031    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -2.6479    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4205   -0.1393    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849   -1.4959    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8821   -0.0034    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -2.0356   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -2.5612    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    0.3399   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    1.6058   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.5192   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    1.1757   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    1.9412   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -1.2843   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.5978   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -1.3945   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    2.2687   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    0.7586   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    1.7177   -3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.1675   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575    0.8888    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    0.6092   -3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406    0.9533   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 32 33  1  0
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 36 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₈

Average Mass

502.6040 Da

Monoisotopic Mass

502.25667 Da

IUPAC Name

(2R,3R,4S,5R,6R)-2-{[(1R,4R,5R,8S,16S,19S,22R)-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{19,22}]docosa-9,11,13-trien-8-yl]oxy}-4-methoxy-6-methyloxane-3,5-diol

Traditional Name

(2R,3R,4S,5R,6R)-2-{[(1R,4R,5R,8S,16S,19S,22R)-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{19,22}]docosa-9,11,13-trien-8-yl]oxy}-4-methoxy-6-methyloxane-3,5-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])C([H])=C3C([H])=C([H])C4=C5O[C@]6([H])C([H])([H])O[C@@]7(OC([H])([H])[C@@]5(C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]67[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C28H38O8/c1-14-20(29)22(31-4)21(30)25(34-14)35-16-7-9-26(2)15(11-16)5-6-17-18(26)8-10-28-13-33-27(3)23(28)19(12-32-27)36-24(17)28/h5-6,11,14,16,18-23,25,29-30H,7-10,12-13H2,1-4H3/t14-,16+,18+,19-,20-,21-,22+,23-,25+,26+,27-,28+/m1/s1

InChI Key

IOHDZHGPFHNSQP-DREBAJGFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Cynanchum stauntonii (Decne.) Schltr.ex Levl.	JEOL database	Shibano, M., et al, Phytochem. Lett. 5, 304 (2012)

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	1.94	ALOGPS
logP	1.41	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	131.83 m³·mol⁻¹	ChemAxon
Polarizability	55.58 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Shibano, M., et al. (2012). Shibano, M., et al, Phytochem. Lett. 5, 304 (2012). Phytochem..

Showing NP-Card for stauntosaponin B (NP0041640)

MOL for NP0041640 (stauntosaponin B)

3D MOL for NP0041640 (stauntosaponin B)

3D SDF for NP0041640 (stauntosaponin B)

3D-SDF for NP0041640 (stauntosaponin B)

PDB for NP0041640 (stauntosaponin B)

3D PDB for NP0041640 (stauntosaponin B)

SMILES for NP0041640 (stauntosaponin B)

INCHI for NP0041640 (stauntosaponin B)

Structure for NP0041640 (stauntosaponin B)

3D Structure for NP0041640 (stauntosaponin B)