Mrv0541 05061305592D
27 28 0 0 0 0 999 V2000
-2.6539 2.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2243 2.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 2.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 2.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0642 2.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0847 2.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0847 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6539 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0642 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7832 1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 2.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7832 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 2.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2113 2.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 3.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 3.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9274 2.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2113 1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5143 2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 2 0 0 0 0
1 14 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 23 2 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 15 2 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
20 27 1 0 0 0 0
21 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008164
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(\C=C\C(=O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+
> <INCHI_KEY>
MUYJSOCNDLUHPJ-XVNBXDOJSA-N
> <FORMULA>
C21H22O6
> <MOLECULAR_WEIGHT>
370.3958
> <EXACT_MASS>
370.141638436
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
38.9465153497713
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
> <ALOGPS_LOGP>
3.50
> <JCHEM_LOGP>
4.044001061333332
> <ALOGPS_LOGS>
-4.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.725956005688117
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.166734246895443
> <JCHEM_PKA_STRONGEST_BASIC>
-4.454842321707617
> <JCHEM_POLAR_SURFACE_AREA>
93.06
> <JCHEM_REFRACTIVITY>
102.7173
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.28e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008164
> <GENERIC_NAME>
Dihydrocurcumin
$$$$