Mrv1652305152108312D
26 28 0 0 0 0 999 V2000
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 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
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 5 2 0 0 0 0
11 1 1 0 0 0 0
11 3 2 0 0 0 0
11 9 1 0 0 0 0
12 2 1 0 0 0 0
12 7 2 0 0 0 0
12 8 1 0 0 0 0
13 4 1 0 0 0 0
13 5 1 0 0 0 0
14 7 1 0 0 0 0
14 10 1 0 0 0 0
15 6 1 0 0 0 0
16 8 2 0 0 0 0
17 14 2 0 0 0 0
17 16 1 0 0 0 0
18 15 2 0 0 0 0
19 13 2 0 0 0 0
19 18 1 0 0 0 0
20 17 1 0 0 0 0
20 18 1 0 0 0 0
21 9 1 0 0 0 0
22 10 1 0 0 0 0
23 19 1 0 0 0 0
24 20 2 0 0 0 0
25 15 1 0 0 0 0
25 16 1 0 0 0 0
26 3 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0015740
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC1=C(O)C2=C(OC3=CC(C)=CC(CO)=C3C2=O)C=C1)=C(/C)CO
> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(9-21)3-4-13-5-6-15-18(19(13)23)20(24)17-14(10-22)7-12(2)8-16(17)25-15/h3,5-8,21-23H,4,9-10H2,1-2H3/b11-3-
> <INCHI_KEY>
JYCKCQUXMHGSKQ-JYOAFUTRSA-N
> <FORMULA>
C20H20O5
> <MOLECULAR_WEIGHT>
340.375
> <EXACT_MASS>
340.131073744
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
37.24758707188394
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-hydroxy-2-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-8-(hydroxymethyl)-6-methyl-9H-xanthen-9-one
> <ALOGPS_LOGP>
2.69
> <JCHEM_LOGP>
3.4999423633333335
> <ALOGPS_LOGS>
-4.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.551093923435637
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.223760950993196
> <JCHEM_PKA_STRONGEST_BASIC>
-2.725800699039783
> <JCHEM_POLAR_SURFACE_AREA>
86.99
> <JCHEM_REFRACTIVITY>
96.67179999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-8-(hydroxymethyl)-6-methylxanthen-9-one
> <JCHEM_VEBER_RULE>
0
$$$$