Mrv0541 05061307372D
50 54 0 0 0 0 999 V2000
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 -4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3672 -6.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 -5.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4427 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6333 -6.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7197 -5.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 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
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9859 -6.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 -7.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4645 -2.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7952 -6.5391 0.0000 O 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
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 5 2 0 0 0 0
9 4 1 0 0 0 0
10 8 2 0 0 0 0
13 6 2 0 0 0 0
14 12 2 0 0 0 0
15 11 2 0 0 0 0
20 1 1 0 0 0 0
20 2 1 0 0 0 0
20 4 2 0 0 0 0
21 3 1 0 0 0 0
21 16 1 0 0 0 0
21 17 2 0 0 0 0
22 5 1 0 0 0 0
22 6 1 0 0 0 0
23 7 1 0 0 0 0
23 18 2 0 0 0 0
24 8 1 0 0 0 0
24 19 2 0 0 0 0
25 10 1 0 0 0 0
26 9 1 0 0 0 0
27 11 1 0 0 0 0
28 12 1 0 0 0 0
29 16 1 0 0 0 0
29 25 1 0 0 0 0
30 17 1 0 0 0 0
31 13 1 0 0 0 0
31 27 1 0 0 0 0
32 14 1 0 0 0 0
32 26 2 0 0 0 0
33 15 1 0 0 0 0
34 18 1 0 0 0 0
34 22 2 0 0 0 0
35 19 1 0 0 0 0
35 25 2 0 0 0 0
36 29 1 0 0 0 0
36 30 1 0 0 0 0
37 30 1 0 0 0 0
37 33 2 0 0 0 0
38 26 1 0 0 0 0
38 28 2 0 0 0 0
39 27 2 0 0 0 0
39 37 1 0 0 0 0
40 28 1 0 0 0 0
40 36 1 0 0 0 0
41 23 1 0 0 0 0
42 24 1 0 0 0 0
43 31 2 0 0 0 0
44 32 1 0 0 0 0
45 33 1 0 0 0 0
46 34 1 0 0 0 0
47 35 1 0 0 0 0
48 38 1 0 0 0 0
49 39 1 0 0 0 0
50 40 2 0 0 0 0
M END
> <DATABASE_ID>
FDB001913
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=CC(C(=O)\C=C\C3=C(O)C=C(O)C=C3)=C2O)C2=C(O)C=C(O)C=C2)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-8,10-15,17-19,29-30,36,41-42,44-49H,9,16H2,1-3H3/b13-6+
> <INCHI_KEY>
KBAPHKOHTBBCTO-AWNIVKPZSA-N
> <FORMULA>
C40H38O10
> <MOLECULAR_WEIGHT>
678.7237
> <EXACT_MASS>
678.246497436
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
72.45379157654419
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
> <ALOGPS_LOGP>
5.02
> <JCHEM_LOGP>
8.884605224333335
> <ALOGPS_LOGS>
-5.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.832688357399961
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2877883428229175
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9631911209868322
> <JCHEM_POLAR_SURFACE_AREA>
195.98
> <JCHEM_REFRACTIVITY>
193.2578000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.32e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001913
> <GENERIC_NAME>
Kuwanon J
$$$$