NP-MRD: Showing NP-Card for Salviaplebeiaside (NP0139828)

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Record Information

Version

2.0

Created at

2022-06-29 20:12:36 UTC

Updated at

2024-09-03 04:21:24 UTC

NP-MRD ID

NP0139828

Natural Product DOI

https://doi.org/10.57994/2472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salviaplebeiaside

Description

Salviaplebeiaside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Salviaplebeiaside is found in Vitex negundo. Salviaplebeiaside was first documented in 2010 (PMID: 21088661). Based on a literature review very few articles have been published on Salviaplebeiaside (PMID: 36129755).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222122D          

 33 35  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 16 30  1  6  0  0  0
 15 31  1  1  0  0  0
 14 32  1  6  0  0  0
  8 33  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
    6.8853   -1.9085    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   -0.9266    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011   -1.4696    2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    0.5035    2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.3128    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    1.2064    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    1.9024    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    1.8119   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    1.0170   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.8760   -1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    1.4918   -2.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6875    2.1416   -2.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    1.2901   -2.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1887    1.5836   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    0.9044   -0.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059   -0.3841    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -1.1754    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -0.8482    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -2.1572    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0028   -2.6414    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0915   -1.8115    1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2903   -2.2774    2.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606   -0.4989    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681   -0.0155    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -0.0891   -2.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6400   -0.8087   -2.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -0.0061   -3.8598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2512   -4.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    0.5170   -3.4921 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2767    1.1915   -4.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.3137    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -0.4813    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    0.4033    1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4843   -2.6105    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -2.4447    2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -1.3838    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    0.6886    3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    0.9041    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.3938    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    1.1105    3.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862    2.5110    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    2.3887   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    2.2579   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    1.6476   -2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    1.5613   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    2.6918   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576   -2.8069    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931   -3.6756    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4933   -2.2650    3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8141    0.1543    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    1.0097    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -0.6939   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -1.7725   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.7165   -4.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -1.9976   -3.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -0.3159   -3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    1.2077   -5.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -1.0198    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -0.1404    2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 33  2  0
 33 31  1  0
 31 32  1  0
 31  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
 29 11  1  0
 24 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 33 59  1  0
 32 58  1  0
 11 43  1  6
 13 44  1  6
 14 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  1
 26 53  1  0
 27 54  1  6
 28 55  1  0
 29 56  1  1
 30 57  1  0
  8 42  1  0
  7 41  1  0
M  END


  Mrv1652306292222122D          

 33 35  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 16 30  1  6  0  0  0
 15 31  1  1  0  0  0
 14 32  1  6  0  0  0
  8 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CCC1=CC(O)=C(O[C@@H]2O[C@H](COC(=O)C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O10/c1-12(24)2-3-13-4-9-17(16(26)10-13)32-23-21(29)20(28)19(27)18(33-23)11-31-22(30)14-5-7-15(25)8-6-14/h4-10,18-21,23,25-29H,2-3,11H2,1H3/t18-,19-,20+,21-,23-/m1/s1

> <INCHI_KEY>
SGIIZGFEDJBZCG-ZFVIQDPVSA-N

> <FORMULA>
C23H26O10

> <MOLECULAR_WEIGHT>
462.451

> <EXACT_MASS>
462.152597037

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.25364839784383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.701724083333333

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.769896864326709

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.473930806020071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491105015403598

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
113.42679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000 -21.560   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
CONECT   30   16                                                            
CONECT   31   15                                                            
CONECT   32   14                                                            
CONECT   33    8                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆O₁₀

Average Mass

462.4510 Da

Monoisotopic Mass

462.15260 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)CCC1=CC(O)=C(O[C@@H]2O[C@H](COC(=O)C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C23H26O10/c1-12(24)2-3-13-4-9-17(16(26)10-13)32-23-21(29)20(28)19(27)18(33-23)11-31-22(30)14-5-7-15(25)8-6-14/h4-10,18-21,23,25-29H,2-3,11H2,1H3/t18-,19-,20+,21-,23-/m1/s1

InChI Key

SGIIZGFEDJBZCG-ZFVIQDPVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	huohuixia1989@163.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	huohuixia1989@163.com	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Vitex negundo	LOTUS Database	35616633
Vitex negundo var. cannabifolia		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Phenol ether
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Ketone
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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

62959273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131846037

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ling TJ, Ling WW, Chen YJ, Wan XC, Xia T, Du XF, Zhang ZZ: Antiseptic activity and phenolic constituents of the aerial parts of Vitex negundo var. cannabifolia. Molecules. 2010 Nov 18;15(11):8469-77. doi: 10.3390/molecules15118469. [PubMed:21088661 ]
Sun J, Li M, Wang Y, Chang C, Pei Y, Zeng K, Zhao Y, Zheng J, Song Y, Tu P, Huo H, Li J: Phenolic Glucosides from the Leaves of Vitex negundo var. cannabifolia. Chem Biodivers. 2022 Nov;19(11):e202200652. doi: 10.1002/cbdv.202200652. Epub 2022 Oct 10. [PubMed:36129755 ]
DOI: 10.1002/cbdv.202200652

Showing NP-Card for Salviaplebeiaside (NP0139828)

MOL for NP0139828 (Salviaplebeiaside)

3D MOL for NP0139828 (Salviaplebeiaside)

3D SDF for NP0139828 (Salviaplebeiaside)

3D-SDF for NP0139828 (Salviaplebeiaside)

PDB for NP0139828 (Salviaplebeiaside)

3D PDB for NP0139828 (Salviaplebeiaside)

SMILES for NP0139828 (Salviaplebeiaside)

INCHI for NP0139828 (Salviaplebeiaside)

Structure for NP0139828 (Salviaplebeiaside)

3D Structure for NP0139828 (Salviaplebeiaside)