Mrv0541 02241217402D
42 46 0 0 0 0 999 V2000
0.3568 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3591 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3591 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3592 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3592 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3592 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3592 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0728 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0728 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7878 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0728 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7878 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7878 0.2063 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
2 12 1 0 0 0 0
3 4 2 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 2 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 35 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 37 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 39 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 1 0 0 0 0
36 42 1 0 0 0 0
37 38 1 0 0 0 0
40 41 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000612
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3
> <INCHI_KEY>
RMCRQBAILCLJGU-UHFFFAOYSA-N
> <FORMULA>
C28H34O14
> <MOLECULAR_WEIGHT>
594.5612
> <EXACT_MASS>
594.194855796
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
59.40938459454453
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
-0.11
> <JCHEM_LOGP>
-0.010991665999998818
> <ALOGPS_LOGS>
-2.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.914314839854367
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.835389961231096
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606
> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997
> <JCHEM_REFRACTIVITY>
138.7861
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000612
> <GENERIC_NAME>
Didymin
$$$$