Mrv0541 02241210362D
49 53 0 0 0 0 999 V2000
2.1348 5.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 4.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 3.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1348 3.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 3.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 4.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5307 5.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 3.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7388 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 -2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 -3.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 -4.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3278 -4.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 -5.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3133 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 -1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 -2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 -3.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7244 -3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9854 -4.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3284 -3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2458 -2.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9854 -2.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 -3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3815 -4.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3815 -5.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0377 -4.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9556 -3.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 -3.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5598 -2.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8738 -0.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 1.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7388 0.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 -0.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 -0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 44 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 29 2 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 28 2 0 0 0 0
19 20 1 0 0 0 0
19 40 2 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
25 35 2 0 0 0 0
26 27 1 0 0 0 0
26 32 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 47 2 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 48 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021143
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C(=CC=C2O)C(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C40H38O9/c1-21(2)4-11-27-33(44)16-14-29(38(27)47)40(49)36-30(26-12-10-25(42)20-35(26)46)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-7-23-5-8-24(41)9-6-23/h4-10,12-17,19-20,30-31,36,41-42,44-48H,11,18H2,1-3H3/b15-7+
> <INCHI_KEY>
LSWPUMCBBKEXMW-VIZOYTHASA-N
> <FORMULA>
C40H38O9
> <MOLECULAR_WEIGHT>
662.7243
> <EXACT_MASS>
662.251582814
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
70.7335199152719
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <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-(4-hydroxyphenyl)prop-2-en-1-one
> <ALOGPS_LOGP>
5.33
> <JCHEM_LOGP>
9.188170546000002
> <ALOGPS_LOGS>
-5.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.857769438162346
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.298085548959626
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9631911209868322
> <JCHEM_POLAR_SURFACE_AREA>
175.74999999999997
> <JCHEM_REFRACTIVITY>
191.2769
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.44e-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-(4-hydroxyphenyl)prop-2-en-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021143
> <GENERIC_NAME>
Artonin X
$$$$