NP-MRD: Showing NP-Card for rugosaflavonoid G (NP0043732)

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Record Information

Version

2.0

Created at

2021-06-21 01:03:33 UTC

Updated at

2021-06-30 00:19:35 UTC

NP-MRD ID

NP0043732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rugosaflavonoid G

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2431349 belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. rugosaflavonoid G is found in Rosa rugosa. rugosaflavonoid G was first documented in 2013 (Hu, Q. -F., et al.). Based on a literature review very few articles have been published on CHEMBL2431349.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103033D          

 45 47  0  0  0  0            999 V2000
    1.5075   -1.6225    4.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -2.7714    4.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.9896    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -2.1710    2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -2.5006    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.6315   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.0053   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -0.1075   -1.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0623    1.3020   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    1.6391   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    2.9243    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    3.8835    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    5.1393    0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    3.5869   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    4.6220   -0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    4.8830   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.2795   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    1.9196   -1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    1.8530   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -3.6503    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -4.4406    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -4.1242    2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -5.0445    3.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -5.9671    2.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5167   -5.5892    0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -0.7036    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.6057    5.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4863   -1.5162   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -1.1408    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -0.0881   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -0.5294   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8946    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.1771    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    5.6349    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    4.2645   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    4.7447   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    5.9296   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    2.8512   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.3583    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    1.2640   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -3.9283   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -6.9573    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -6.0294    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  2  0  0  0  0
 14 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 22 21  1  0  0  0  0
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 12 14  2  0  0  0  0
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 21 25  1  0  0  0  0
 25 24  1  0  0  0  0
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  7  6  2  0  0  0  0
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  6  5  1  0  0  0  0
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  5 20  1  0  0  0  0
 15 16  1  0  0  0  0
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  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 11 35  1  0  0  0  0
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  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  7 31  1  0  0  0  0
  6 30  1  0  0  0  0
 20 43  1  0  0  0  0
  4 29  1  0  0  0  0
 24 44  1  0  0  0  0
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 13 36  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.5075   -1.6225    4.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -2.7714    4.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.9896    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -2.1710    2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -2.5006    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.6315   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.0053   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -0.1075   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    1.3020   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    1.6391   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    2.9243    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    3.8835    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    5.1393    0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    3.5869   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    4.6220   -0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    4.8830   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.2795   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    1.9196   -1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    1.8530   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -3.6503    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -4.4406    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -4.1242    2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -5.0445    3.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -5.9671    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -5.5892    0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -0.7036    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.6057    5.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -1.6703    4.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.2566    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -1.5162   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -1.1408    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -0.0881   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -0.5294   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8946    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.1771    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    5.6349    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    4.2645   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    4.7447   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    5.9296   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    2.8512   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.3583    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    1.2640   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -3.9283   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -6.9573    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -6.0294    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  2  0
 14 17  1  0
  3  4  1  0
  4  5  2  0
 22 21  1  0
 17  9  2  0
 12 14  2  0
 10 11  2  0
  9  8  1  0
  8  7  1  0
 21 25  1  0
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  7  6  2  0
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 16 37  1  0
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M  END


  Mrv1652306212103033D          

 45 47  0  0  0  0            999 V2000
    1.5075   -1.6225    4.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -2.7714    4.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.9896    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -2.1710    2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -2.5006    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.6315   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.0053   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0623    1.3020   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4856    3.8835    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6049    4.6220   -0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    4.8830   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2284   -3.6503    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -4.4406    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -4.1242    2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -5.0445    3.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -5.9671    2.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5167   -5.5892    0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4367   -1.6703    4.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.2566    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -1.5162   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8316   -0.5294   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5588    2.8512   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.3583    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    1.2640   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -3.9283   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -6.9573    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -6.0294    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  2  0  0  0  0
 14 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 22 21  1  0  0  0  0
 17  9  2  0  0  0  0
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  6  5  1  0  0  0  0
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 10  9  1  0  0  0  0
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  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
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 24 45  1  0  0  0  0
 13 36  1  0  0  0  0
 19 40  1  0  0  0  0
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 16 37  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(C([H])=C1[H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C2OC([H])([H])OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-21-15-9-12(10-16-19(15)25-11-24-16)5-4-6-13-7-8-14(20)18(23-3)17(13)22-2/h4-5,7-10,20H,6,11H2,1-3H3/b5-4+

> <INCHI_KEY>
QIXCQNYHYZQJRY-SNAWJCMRSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.256950790854305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethoxy-4-[(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-yl]phenol

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.521609865333333

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.971797831861668

> <JCHEM_PKA_STRONGEST_BASIC>
-4.283434143824939

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
93.25120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethoxy-4-[(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.5075   -1.6225    4.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -2.7714    4.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.9896    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -2.1710    2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -2.5006    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.6315   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.0053   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -0.1075   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    1.3020   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    1.6391   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    2.9243    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    3.8835    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    5.1393    0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    3.5869   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    4.6220   -0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    4.8830   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.2795   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    1.9196   -1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    1.8530   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -3.6503    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -4.4406    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -4.1242    2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -5.0445    3.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -5.9671    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -5.5892    0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -0.7036    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.6057    5.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -1.6703    4.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.2566    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -1.5162   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -1.1408    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -0.0881   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -0.5294   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8946    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.1771    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    5.6349    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    4.2645   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    4.7447   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    5.9296   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    2.8512   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.3583    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    1.2640   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -3.9283   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -6.9573    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -6.0294    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  2  0
 14 17  1  0
  3  4  1  0
  4  5  2  0
 22 21  1  0
 17  9  2  0
 12 14  2  0
 10 11  2  0
  9  8  1  0
  8  7  1  0
 21 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
  7  6  2  0
 17 18  1  0
 11 12  1  0
 12 13  1  0
  6  5  1  0
 14 15  1  0
 10  9  1  0
 18 19  1  0
  5 20  1  0
 15 16  1  0
 20 21  2  0
  3  2  1  0
  2  1  1  0
 11 35  1  0
 10 34  1  0
  8 32  1  0
  8 33  1  0
  7 31  1  0
  6 30  1  0
 20 43  1  0
  4 29  1  0
 24 44  1  0
 24 45  1  0
 13 36  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.508  -1.623   4.847  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.186  -2.771   4.358  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.149  -2.990   3.011  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.530  -2.171   2.058  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.552  -2.501   0.681  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.934  -1.632  -0.330  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.242  -1.005  -0.162  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.861  -0.108  -1.198  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.062   1.302  -0.688  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.269   1.639  -0.046  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.475   2.924   0.457  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.486   3.884   0.301  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.713   5.139   0.793  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.289   3.587  -0.355  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.605   4.622  -0.486  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.908   4.883  -1.859  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.056   2.280  -0.802  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.134   1.920  -1.385  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.172   1.853  -0.404  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.228  -3.650   0.254  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.831  -4.441   1.209  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.793  -4.124   2.547  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.455  -5.045   3.306  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.904  -5.967   2.297  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.517  -5.589   0.961  0.00  0.00           O+0
HETATM   26  H   UNK     0       1.954  -0.704   4.453  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.619  -1.606   5.935  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.437  -1.670   4.623  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.028  -1.257   2.360  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.486  -1.516  -1.260  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.814  -1.141   0.753  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.268  -0.088  -2.121  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.832  -0.529  -1.490  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.054   0.895   0.072  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.404   3.177   0.960  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.889   5.635   0.620  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.745   4.264  -2.194  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.039   4.745  -2.513  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.219   5.930  -1.934  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.559   2.851  -0.178  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.841   1.358   0.517  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.991   1.264  -0.827  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.278  -3.928  -0.794  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.488  -6.957   2.516  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.998  -6.029   2.340  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3   22    4    2                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   20                                                  
CONECT    6    7    5   30                                                  
CONECT    7    8    6   31                                                  
CONECT    8    9    7   32   33                                             
CONECT    9   17    8   10                                                  
CONECT   10   11    9   34                                                  
CONECT   11   10   12   35                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   36                                                       
CONECT   14   17   12   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   37   38   39                                             
CONECT   17   14    9   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   40   41   42                                             
CONECT   20    5   21   43                                                  
CONECT   21   22   25   20                                                  
CONECT   22    3   21   23                                                  
CONECT   23   24   22                                                       
CONECT   24   25   23   44   45                                             
CONECT   25   21   24                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   13                                                            
CONECT   37   16                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    1.5075   -1.6225    4.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -2.7714    4.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.9896    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -2.1710    2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -2.5006    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.6315   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.0053   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -0.1075   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    1.3020   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    1.6391   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    2.9243    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    3.8835    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    5.1393    0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    3.5869   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    4.6220   -0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    4.8830   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.2795   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    1.9196   -1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    1.8530   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -3.6503    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -4.4406    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -4.1242    2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -5.0445    3.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -5.9671    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -5.5892    0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -0.7036    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.6057    5.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -1.6703    4.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.2566    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -1.5162   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -1.1408    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -0.0881   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -0.5294   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8946    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.1771    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    5.6349    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    4.2645   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    4.7447   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    5.9296   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    2.8512   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.3583    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    1.2640   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -3.9283   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -6.9573    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -6.0294    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  2  0
 14 17  1  0
  3  4  1  0
  4  5  2  0
 22 21  1  0
 17  9  2  0
 12 14  2  0
 10 11  2  0
  9  8  1  0
  8  7  1  0
 21 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
  7  6  2  0
 17 18  1  0
 11 12  1  0
 12 13  1  0
  6  5  1  0
 14 15  1  0
 10  9  1  0
 18 19  1  0
  5 20  1  0
 15 16  1  0
 20 21  2  0
  3  2  1  0
  2  1  1  0
 11 35  1  0
 10 34  1  0
  8 32  1  0
  8 33  1  0
  7 31  1  0
  6 30  1  0
 20 43  1  0
  4 29  1  0
 24 44  1  0
 24 45  1  0
 13 36  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 16 37  1  0
 16 38  1  0
 16 39  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

Not Available

Chemical Formula

C₁₉H₂₀O₆

Average Mass

344.3630 Da

Monoisotopic Mass

344.12599 Da

IUPAC Name

2,3-dimethoxy-4-[(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-yl]phenol

Traditional Name

2,3-dimethoxy-4-[(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-yl]phenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(C([H])=C1[H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C2OC([H])([H])OC2=C1[H]

InChI Identifier

InChI=1S/C19H20O6/c1-21-15-9-12(10-16-19(15)25-11-24-16)5-4-6-13-7-8-14(20)18(23-3)17(13)22-2/h4-5,7-10,20H,6,11H2,1-3H3/b5-4+

InChI Key

QIXCQNYHYZQJRY-SNAWJCMRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

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
Rosa rugosa	JEOL database	Hu, Q. -F., et al, J. Nat. Prod. 76, 1866 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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
logP	3.37	ALOGPS
logP	3.52	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.25 m³·mol⁻¹	ChemAxon
Polarizability	36.26 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	Yes	ChemAxon

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

30832161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72701898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu, Q. -F., et al. (2013). Hu, Q. -F., et al, J. Nat. Prod. 76, 1866 (2013). J. Nat. Prod..

Showing NP-Card for rugosaflavonoid G (NP0043732)

MOL for NP0043732 (rugosaflavonoid G)

3D MOL for NP0043732 (rugosaflavonoid G)

3D SDF for NP0043732 (rugosaflavonoid G)

3D-SDF for NP0043732 (rugosaflavonoid G)

PDB for NP0043732 (rugosaflavonoid G)

3D PDB for NP0043732 (rugosaflavonoid G)

SMILES for NP0043732 (rugosaflavonoid G)

INCHI for NP0043732 (rugosaflavonoid G)

Structure for NP0043732 (rugosaflavonoid G)

3D Structure for NP0043732 (rugosaflavonoid G)