NP-MRD: Showing NP-Card for Chrysosplenetin (NP0043855)

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Record Information

Version

2.0

Created at

2021-06-22 17:26:00 UTC

Updated at

2024-09-03 04:15:36 UTC

NP-MRD ID

NP0043855

Natural Product DOI

https://doi.org/10.57994/0327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chrysosplenetin

Description

Chrysosplenetin belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, chrysosplenetin is considered to be a flavonoid. Chrysosplenetin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Chrysosplenetin is found in Achillea nana, Artemisia annua, Artemisia cana, Artemisia copa, Artemisia rutifolia, Chiliadenus montanus, Chrysosplenium alternifolium, Chrysosplenium grayanum, Coleus aromaticus , Grindelia hirsutula, Haplophyllum myrtifolium, Laggera crispata, Laggera pterodonta, Leucheria runcinata, Matricaria chamomilla, Miliusa balansae, Inula britannica , Pentzia eenii, Scutellaria baicalensis, Thulinella chrysantha and Vitex agnus-castus. Chrysosplenetin was first documented in 2010 (PMID: 20506820). Based on a literature review a small amount of articles have been published on Chrysosplenetin (PMID: 21914477) (PMID: 24422409) (PMID: 25335290) (PMID: 25898584).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119262D          

 27 29  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  9 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END

NP0043855
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.9084    2.3686    2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    1.3645    1.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    0.3375    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    0.2254    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -0.8002   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -0.7927   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    0.3062   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    0.3942   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.5837   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    1.7165   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    2.8784    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    3.9193    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    0.7127   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    0.8760   -0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408    0.5712   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -0.4519   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2770   -1.7122   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -1.6002   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4881   -0.4482    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    3.1382    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    2.8316    3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2219    0.9487    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4790    3.5144    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1827   -1.0804    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  6  2  0
 18  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
 12 33  1  0
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 23 40  1  0
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 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
M  END


  Mrv1652306222119262D          

 27 29  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
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 14 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

> <INCHI_KEY>
NBVTYGIYKCPHQN-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68828195780985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.4032436996666666

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.049480385712041

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.712977157548502

> <JCHEM_PKA_STRONGEST_BASIC>
-4.310828115417551

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
97.04120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chrysosplenetin

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043855
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.9084    2.3686    2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    1.3645    1.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    0.3375    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    0.2254    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -0.8002   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -0.7927   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    0.3062   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0199    1.7165   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    2.8784    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1408    0.5712   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -0.4519   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -1.5075   -1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -0.6060   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -1.7611   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -2.7177   -1.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -1.8372   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -3.0266   -1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -4.1349   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -1.7122   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -1.6002   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.5769    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -0.4482    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    3.1382    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    2.8316    3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    1.9130    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    0.9487    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    2.4059    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    4.7510    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    3.5144    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    4.2341    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164    1.3232    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -0.4073    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    0.5658   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -1.3956   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -4.5323   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -4.8793   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -3.7582    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -2.5094   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -2.3441   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827   -1.0804    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  6  2  0
 18  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   19                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22                                                            
CONECT   24   14                                                            
CONECT   25   10   26                                                       
CONECT   26   25                                                            
CONECT   27    4                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    NP0043855
HETATM    1  C1  UNL     1       3.908   2.369   2.192  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.728   1.364   1.623  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.237   0.337   0.834  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.912   0.225   0.550  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.380  -0.800  -0.244  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.945  -0.793  -0.515  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.261   0.306  -0.188  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.003   0.394  -0.393  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.656   1.584  -0.023  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.020   1.716  -0.229  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.683   2.878   0.128  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.924   3.919   0.708  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.773   0.713  -0.792  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.100   0.876  -0.979  1.00  0.00           O  
HETATM   15  C11 UNL     1      -6.141   0.571  -0.116  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.139  -0.452  -1.156  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.833  -1.507  -1.729  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.761  -0.606  -0.956  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.114  -1.761  -1.312  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.742  -2.718  -1.831  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.272  -1.837  -1.077  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.858  -3.027  -1.448  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.897  -4.135  -0.544  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.277  -1.712  -0.739  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.651  -1.600  -0.447  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.128  -0.577   0.338  1.00  0.00           C  
HETATM   27  O8  UNL     1       6.488  -0.448   0.639  1.00  0.00           O  
HETATM   28  H1  UNL     1       3.621   3.138   1.445  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.502   2.832   3.030  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.969   1.913   2.582  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.222   0.949   0.946  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.112   2.406   0.425  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.595   4.751   0.987  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.479   3.514   1.647  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.072   4.234   0.074  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.316   1.323   0.677  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.092  -0.407   0.366  1.00  0.00           H  
HETATM   38  H11 UNL     1      -7.090   0.566  -0.728  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.828  -1.396  -1.874  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.927  -4.532  -0.588  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.166  -4.879  -0.920  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.627  -3.758   0.460  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.986  -2.509  -1.368  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.327  -2.344  -0.858  1.00  0.00           H  
HETATM   45  H18 UNL     1       7.183  -1.080   0.309  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7   21   21
CONECT    7    8
CONECT    8    9    9   18
CONECT    9   10   32
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   33   34   35
CONECT   13   14   16
CONECT   14   15
CONECT   15   36   37   38
CONECT   16   17   18   18
CONECT   17   39
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23
CONECT   23   40   41   42
CONECT   24   25   43
CONECT   25   26   26   44
CONECT   26   27
CONECT   27   45
END

NP0043855
     RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    3.9084    2.3686    2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    1.3645    1.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    0.3375    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    0.2254    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798   -0.8002   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -0.7927   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    0.3062   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    0.3942   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.5837   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    1.7165   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    2.8784    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    3.9193    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    0.7127   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    0.8760   -0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408    0.5712   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -0.4519   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -1.5075   -1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -0.6060   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -1.7611   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -2.7177   -1.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -1.8372   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -3.0266   -1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -4.1349   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -1.7122   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -1.6002   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.5769    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -0.4482    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    3.1382    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    2.8316    3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    1.9130    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    0.9487    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    2.4059    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    4.7510    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    3.5144    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    4.2341    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164    1.3232    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -0.4073    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    0.5658   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -1.3956   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -4.5323   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -4.8793   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -3.7582    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -2.5094   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -2.3441   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827   -1.0804    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  6  2  0
 18  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
M  END

View in JSmol

Synonyms

Value	Source
Chrysosplenetin b	ChEBI
Quercetagetin 3,6,7,3'-tetramethyl ether	ChEBI

Chemical Formula

C₁₉H₁₈O₈

Average Mass

374.3414 Da

Monoisotopic Mass

374.10017 Da

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

Traditional Name

chrysosplenetin

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1

InChI Identifier

InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

InChI Key

NBVTYGIYKCPHQN-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	eliane.garo@unibas.ch	Not Available	Not Available	2022-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	eliane.garo@unibas.ch	Not Available	Not Available	2022-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	eliane.garo@unibas.ch	Not Available	Not Available	2022-12-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	eliane.garo@unibas.ch	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Achillea ageratum	KNApSAcK Database	22123792
Achillea nana	LOTUS Database	35616633
Adenosma capitatum	KNApSAcK Database	22123792
Alnus koehnei	KNApSAcK Database	22123792
Artemisia annua	Linigton's dataset	Lai-King Sy, Geoffrey D. Brown. Three sesquiterpenes from Artemisia annua. Phytochemistry Volume ...
Artemisia cana	LOTUS Database	35616633
Artemisia copa	LOTUS Database	35616633
Artemisia mongolica	KNApSAcK Database	22123792
Artemisia rutifolia	LOTUS Database	35616633
Artemisia sieversiana	KNApSAcK Database	22123792
Blumea malcomii	KNApSAcK Database	22123792
Chiliadenus montanus	LOTUS Database	35616633
Chrysosplenium alternifolium	LOTUS Database	35616633
Chrysosplenium grayanum	LOTUS Database	35616633
Chrysosplenium japonicum	KNApSAcK Database	22123792
Chrysosplenium tosaense	KNApSAcK Database	22123792
Cleome spp.	KNApSAcK Database	22123792
Coleus aromaticus	Plant	KNApSAcK
Digitalis thapsi	KNApSAcK Database	22123792
Grindelia hirsutula	LOTUS Database	35616633
Grindelia robusta	KNApSAcK Database	22123792
Grindelia tarapacana	KNApSAcK Database	22123792
Haplopappus bezanillanus	KNApSAcK Database	22123792
Haplophyllum myrtifolium	LOTUS Database	35616633
Inula britannica	KNApSAcK Database	22123792
Laggera crispata	LOTUS Database	35616633
Laggera pterodonta	LOTUS Database	35616633
Leucheria runcinata	LOTUS Database	35616633
Matricaria chamomilla	LOTUS Database	35616633
Matricaria recutita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Miliusa balansae	LOTUS Database	35616633
Parthenium incanum	KNApSAcK Database	22123792
Parthenium rollinsianum	KNApSAcK Database	22123792
Pentanema britannicum	Plant	KNApSAcK
Pentzia eenii	LOTUS Database	35616633
Plectranthus marrubioides	KNApSAcK Database	22123792
Prunus avium	KNApSAcK Database	22123792
Pulicaria gnaphaloides	KNApSAcK Database	22123792
Scutellaria baicalensis	LOTUS Database	35616633
Stachys aegyptiaca	KNApSAcK Database	22123792
Thulinella chrysantha	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavone (CHEBI:3689 )
tetramethoxyflavone (CHEBI:3689 )
flavonols (C10030 )
Flavones and Flavonols (C10030 )
Flavones and Flavonols (LMPK12113009 )
a flavonol derivative (CPD-10529 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	615.00 to 616.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	120.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.037 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	2.66	ALOGPS
logP	2.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.71	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.04 m³·mol⁻¹	ChemAxon
Polarizability	37.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0250217

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chrysosplenetin

METLIN ID

Not Available

PubChem Compound

5281608

PDB ID

Not Available

ChEBI ID

3689

Good Scents ID

rw1486641

References

General References

Liu B, Zhang T, Zhang X, Ye W, Li Y: [Chemical constituents of Laggera pterodonta]. Zhongguo Zhong Yao Za Zhi. 2010 Mar;35(5):602-6. doi: 10.4268/cjcmm20100513. [PubMed:20506820 ]
Zhu QC, Wang Y, Liu YP, Zhang RQ, Li X, Su WH, Long F, Luo XD, Peng T: Inhibition of enterovirus 71 replication by chrysosplenetin and penduletin. Eur J Pharm Sci. 2011 Oct 9;44(3):392-8. doi: 10.1016/j.ejps.2011.08.030. Epub 2011 Sep 5. [PubMed:21914477 ]
Chen J, Ji HY, Wei SJ, Fu XY, Liu MY, Wu XL: [Determination of chrysosplenetin, metabolic inhibitor of artemisinin, in rat plasma by UPLC-ms/MS and study on its pharmacokinetics]. Zhongguo Zhong Yao Za Zhi. 2013 Oct;38(19):3363-7. [PubMed:24422409 ]
Lu P, Wu JM, Chen LJ, Li W: [Chemical constituents from Laggera pterodonta]. Zhong Yao Cai. 2014 May;37(5):816-9. [PubMed:25335290 ]
Zhao YW, Ni FY, Song YL, Wang SY, Huang WZ, Wang ZZ, Xiao W: [Chemical constituents from Artemisia annua]. Zhongguo Zhong Yao Za Zhi. 2014 Dec;39(24):4816-21. [PubMed:25898584 ]
Lai-King Sy, Geoffrey D. Brown (1998). Lai-King Sy, Geoffrey D. Brown. Three sesquiterpenes from Artemisia annua. Phytochemistry Volume 48, Issue 7, August 1998, Pages 1207-1211 DOI: 10.1016/S0031-9422(97)01047-9. Phytochemistry.

Showing NP-Card for Chrysosplenetin (NP0043855)

MOL for NP0043855 (Chrysosplenetin)

3D MOL for NP0043855 (Chrysosplenetin)

3D SDF for NP0043855 (Chrysosplenetin)

3D-SDF for NP0043855 (Chrysosplenetin)

PDB for NP0043855 (Chrysosplenetin)

3D PDB for NP0043855 (Chrysosplenetin)

SMILES for NP0043855 (Chrysosplenetin)

INCHI for NP0043855 (Chrysosplenetin)

Structure for NP0043855 (Chrysosplenetin)

3D Structure for NP0043855 (Chrysosplenetin)