NP-MRD: Showing NP-Card for Dalspinosin. Junipegenin B (NP0030273)

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Record Information

Version

2.0

Created at

2021-06-19 21:40:30 UTC

Updated at

2021-06-29 23:58:08 UTC

NP-MRD ID

NP0030273

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dalspinosin. Junipegenin B

Provided By

JEOL Database JEOL Logo

Description

Dalspinosin. Junipegenin B is found in Araucaria angustifolia, Dalbergia horrida and Juniperus polycarpos. Dalspinosin. Junipegenin B was first documented in 2003 (Manoj, C. N., et al.). Based on a literature review very few articles have been published on Junipegenin b.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123403D          

 41 43  0  0  0  0            999 V2000
   -2.6228    6.1325   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    5.0695   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    4.0541   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    3.9929   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.9150   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    1.8751    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    0.7306    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0525   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -1.0298   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.4861    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -2.5781    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -3.0799    2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -4.1573    2.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -2.5237    3.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -3.1720    4.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -2.6972    5.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.4237    3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.8529    4.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -0.9088    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.2474    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.7690    2.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    1.9431    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    3.0241    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    3.1520    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    2.2922    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    6.6633   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    6.8446   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    5.7720   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    4.7706   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    2.9056   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.2862   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -3.0371    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -4.3540    3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -2.7972    5.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.6742    6.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -3.3318    6.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -0.0959    4.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    1.1344    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    2.3622    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    1.2592    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    2.6170    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 17  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
 17 19  2  0  0  0  0
 23 22  2  0  0  0  0
 22  6  1  0  0  0  0
 23  3  1  0  0  0  0
 12 14  2  0  0  0  0
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 11 12  1  0  0  0  0
 10  9  1  0  0  0  0
 19 20  1  0  0  0  0
  3  2  1  0  0  0  0
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  1 26  1  0  0  0  0
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  1 28  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.6228    6.1325   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    5.0695   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    4.0541   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    3.9929   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.9150   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    1.8751    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    0.7306    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0525   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -1.0298   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.4861    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -2.5781    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -3.0799    2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -4.1573    2.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -2.5237    3.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -3.1720    4.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -2.6972    5.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.4237    3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.8529    4.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -0.9088    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.2474    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.7690    2.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    1.9431    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    3.0241    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    3.1520    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    2.2922    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    6.6633   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3960    5.7720   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    4.7706   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    2.9056   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.2862   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -3.0371    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -4.3540    3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -2.7972    5.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.6742    6.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -3.3318    6.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -0.0959    4.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    1.1344    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    2.3622    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    1.2592    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    2.6170    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 17  1  0
  5  4  1  0
  4  3  2  0
 17 19  2  0
 23 22  2  0
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 23  3  1  0
 12 14  2  0
 10 11  2  0
 11 12  1  0
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  3  2  1  0
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  2  1  1  0
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  1 26  1  0
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  1 28  1  0
M  END


  Mrv1652306192123403D          

 41 43  0  0  0  0            999 V2000
   -2.6228    6.1325   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    5.0695   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    4.0541   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    3.9929   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.9150   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    1.8751    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    0.7306    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0525   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -1.0298   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.4861    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -2.5781    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -3.0799    2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -4.1573    2.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -2.5237    3.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -3.1720    4.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -2.6972    5.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.4237    3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.8529    4.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -0.9088    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.2474    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.7690    2.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    1.9431    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    3.0241    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    3.1520    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9294    0.2862   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -3.0371    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5215   -2.7972    5.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.6742    6.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -3.3318    6.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5730    2.3622    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    1.2592    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    2.6170    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
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  2  1  1  0  0  0  0
 11 32  1  0  0  0  0
  8 31  1  0  0  0  0
  5 30  1  0  0  0  0
  4 29  1  0  0  0  0
 22 38  1  0  0  0  0
 13 33  1  0  0  0  0
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 18 37  1  0  0  0  0
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 25 40  1  0  0  0  0
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  1 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0030273

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(O[H])=C2C(=O)C(=C([H])OC2=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)10-8-25-14-7-11(19)18(24-3)17(21)15(14)16(10)20/h4-8,19,21H,1-3H3

> <INCHI_KEY>
MZERYTHMEZCPQG-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.319

> <EXACT_MASS>
344.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22807936234904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.907423914333333

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.652001857299922

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.072214860857318

> <JCHEM_PKA_STRONGEST_BASIC>
-4.386443711807172

> <JCHEM_POLAR_SURFACE_AREA>
94.45

> <JCHEM_REFRACTIVITY>
89.0916

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dalspinosin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.6228    6.1325   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    5.0695   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    4.0541   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    3.9929   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.9150   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    1.8751    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    0.7306    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0525   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -1.0298   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.4861    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -2.5781    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -3.0799    2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -4.1573    2.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -2.5237    3.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -3.1720    4.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -2.6972    5.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.4237    3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.8529    4.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -0.9088    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.2474    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.7690    2.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    1.9431    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    3.0241    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    3.1520    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    2.2922    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    6.6633   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    6.8446   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    5.7720   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    4.7706   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    2.9056   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.2862   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -3.0371    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -4.3540    3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -2.7972    5.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.6742    6.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -3.3318    6.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -0.0959    4.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    1.1344    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    2.3622    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    1.2592    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    2.6170    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 17  1  0
  5  4  1  0
  4  3  2  0
 17 19  2  0
 23 22  2  0
 22  6  1  0
 23  3  1  0
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 10 11  2  0
 11 12  1  0
 10  9  1  0
 19 20  1  0
  3  2  1  0
 24 23  1  0
 20  7  1  0
 12 13  1  0
  7  8  2  0
 14 15  1  0
  8  9  1  0
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 10 19  1  0
 17 18  1  0
  7  6  1  0
 20 21  2  0
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  6  5  2  0
  2  1  1  0
 11 32  1  0
  8 31  1  0
  5 30  1  0
  4 29  1  0
 22 38  1  0
 13 33  1  0
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 18 37  1  0
 25 39  1  0
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  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.623   6.133  -1.526  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.045   5.069  -0.685  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.154   4.054  -0.443  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.862   3.993  -0.971  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.024   2.915  -0.669  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.464   1.875   0.160  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.414   0.731   0.469  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.030   0.053  -0.511  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.860  -1.030  -0.366  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.102  -1.486   0.905  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.953  -2.578   1.024  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.230  -3.080   2.289  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.073  -4.157   2.374  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.680  -2.524   3.456  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.085  -3.172   4.596  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.609  -2.697   5.848  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.823  -1.424   3.326  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.265  -0.853   4.443  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.538  -0.909   2.043  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.639   0.247   1.858  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.114   0.769   2.839  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.759   1.943   0.695  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.603   3.024   0.407  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.883   3.152   0.889  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.268   2.292   1.953  0.00  0.00           C+0
HETATM   26  H   UNK     0      -1.769   6.663  -1.093  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.450   6.845  -1.606  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.396   5.772  -2.535  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.473   4.771  -1.619  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.981   2.906  -1.085  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.929   0.286  -1.565  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.398  -3.037   0.146  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.137  -4.354   3.330  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.522  -2.797   5.923  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.946  -1.674   6.040  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.045  -3.332   6.626  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.699  -0.096   4.167  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.098   1.134   1.335  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.573   2.362   2.796  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.366   1.259   1.604  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.252   2.617   2.305  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    4   23    2                                                  
CONECT    4    5    3   29                                                  
CONECT    5    4    6   30                                                  
CONECT    6   22    7    5                                                  
CONECT    7   20    8    6                                                  
CONECT    8    7    9   31                                                  
CONECT    9   10    8                                                       
CONECT   10   11    9   19                                                  
CONECT   11   10   12   32                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   33                                                       
CONECT   14   17   12   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   34   35   36                                             
CONECT   17   14   19   18                                                  
CONECT   18   17   37                                                       
CONECT   19   17   20   10                                                  
CONECT   20   19    7   21                                                  
CONECT   21   20                                                            
CONECT   22   23    6   38                                                  
CONECT   23   22    3   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   39   40   41                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    8                                                            
CONECT   32   11                                                            
CONECT   33   13                                                            
CONECT   34   16                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   18                                                            
CONECT   38   22                                                            
CONECT   39   25                                                            
CONECT   40   25                                                            
CONECT   41   25                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

RDKit          3D

41 43  0  0  0  0  0  0  0  0999 V2000
   -2.6228    6.1325   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    5.0695   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    4.0541   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    3.9929   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.9150   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    1.8751    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    0.7306    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0525   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -1.0298   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.4861    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -2.5781    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -3.0799    2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -4.1573    2.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -2.5237    3.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -3.1720    4.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -2.6972    5.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.4237    3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.8529    4.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -0.9088    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.2474    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.7690    2.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    1.9431    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    3.0241    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    3.1520    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    2.2922    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    6.6633   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    6.8446   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    5.7720   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    4.7706   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    2.9056   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.2862   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -3.0371    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -4.3540    3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -2.7972    5.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.6742    6.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -3.3318    6.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -0.0959    4.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    1.1344    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    2.3622    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    1.2592    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    2.6170    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 17  1  0
  5  4  1  0
  4  3  2  0
 17 19  2  0
 23 22  2  0
 22  6  1  0
 23  3  1  0
 12 14  2  0
 10 11  2  0
 11 12  1  0
 10  9  1  0
 19 20  1  0
  3  2  1  0
 24 23  1  0
 20  7  1  0
 12 13  1  0
  7  8  2  0
 14 15  1  0
  8  9  1  0
 15 16  1  0
 10 19  1  0
 17 18  1  0
  7  6  1  0
 20 21  2  0
 24 25  1  0
  6  5  2  0
  2  1  1  0
 11 32  1  0
  8 31  1  0
  5 30  1  0
  4 29  1  0
 22 38  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
7-O-beta-D-Apiofuranosyl-(1-6)-beta-D-glucopyranoside	MeSH
Dalspinosin	MeSH

Chemical Formula

C₁₈H₁₆O₇

Average Mass

344.3190 Da

Monoisotopic Mass

344.08960 Da

IUPAC Name

3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one

Traditional Name

dalspinosin

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C(O[H])=C2C(=O)C(=C([H])OC2=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)10-8-25-14-7-11(19)18(24-3)17(21)15(14)16(10)20/h4-8,19,21H,1-3H3

InChI Key

MZERYTHMEZCPQG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Araucaria angustifolia	LOTUS Database	35616633
Dalbergia horrida	JEOL database	Manoj, C. N., et al, Magn. Reson. Chem. 41, 227 (2003)
Dalbergia spinosa	KNApSAcK Database	22123792
Iris japonica	KNApSAcK Database	22123792
Iris kashmiriana	KNApSAcK Database	22123792
Juniperus macropoda	KNApSAcK Database	22123792
Juniperus polycarpos	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

3p-methoxyisoflavone
4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Dimethoxybenzene
O-dimethoxybenzene
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050406 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.93	ALOGPS
logP	2.91	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.09 m³·mol⁻¹	ChemAxon
Polarizability	35.23 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00009480

Chemspider ID

10196957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Manoj, C. N., et al. (2003). Manoj, C. N., et al, Magn. Reson. Chem. 41, 227 (2003). Mag. Reson. Chem..

Showing NP-Card for Dalspinosin. Junipegenin B (NP0030273)

MOL for NP0030273 (Dalspinosin. Junipegenin B)

3D MOL for NP0030273 (Dalspinosin. Junipegenin B)

3D SDF for NP0030273 (Dalspinosin. Junipegenin B)

3D-SDF for NP0030273 (Dalspinosin. Junipegenin B)

PDB for NP0030273 (Dalspinosin. Junipegenin B)

3D PDB for NP0030273 (Dalspinosin. Junipegenin B)

SMILES for NP0030273 (Dalspinosin. Junipegenin B)

INCHI for NP0030273 (Dalspinosin. Junipegenin B)

Structure for NP0030273 (Dalspinosin. Junipegenin B)

3D Structure for NP0030273 (Dalspinosin. Junipegenin B)