Demethoxycurcumin
  Mrv2104 06072104312D          

 25 26  0  0  0  0            999 V2000
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   -4.8646   -9.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -9.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -9.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -8.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516   -8.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -9.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -8.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2942   -7.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -8.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -7.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -7.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9953   -9.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -9.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -8.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -9.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -7.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
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  1  2  2  0  0  0  0
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 21 22  2  0  0  0  0
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 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001674

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+

> <INCHI_KEY>
HJTVQHVGMGKONQ-LUZURFALSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.359

> <EXACT_MASS>
338.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02008129286401611

> <JCHEM_AVERAGE_POLARIZABILITY>
35.351903201231735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.2821958166666665

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.466341757926

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.849461623816573

> <JCHEM_PKA_STRONGEST_BASIC>
-4.477476498942375

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
97.34740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demethoxycurcumin

> <JCHEM_VEBER_RULE>
0

$$$$