Mrv1652305152117572D
31 34 0 0 1 0 999 V2000
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1552 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 1.8336 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
-0.8125 0.6817 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
-1.3428 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 0.4125 0.0000 C 0 0 2 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
2.1434 -0.4125 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
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 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
0.7145 1.2375 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
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0606 2.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 1.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 1.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 1.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
8 6 2 0 0 0 0
9 2 1 0 0 0 0
9 7 1 0 0 0 0
10 3 1 1 0 0 0
11 6 1 0 0 0 0
12 8 1 0 0 0 0
13 11 2 0 0 0 0
14 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 13 1 0 0 0 0
17 15 1 0 0 0 0
18 15 1 0 0 0 0
19 12 2 0 0 0 0
20 4 1 0 0 0 0
20 5 1 0 0 0 0
20 10 1 0 0 0 0
21 7 1 0 0 0 0
21 16 1 0 0 0 0
21 17 1 0 0 0 0
22 18 1 0 0 0 0
22 19 1 0 0 0 0
22 20 1 0 0 0 0
23 9 2 0 0 0 0
24 11 1 0 0 0 0
25 16 2 0 0 0 0
26 17 2 0 0 0 0
27 18 2 0 0 0 0
28 21 1 0 0 0 0
22 29 1 6 0 0 0
30 10 1 0 0 0 0
30 19 1 0 0 0 0
10 31 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026294
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C)OC2=C3C(C)=CC(O)=C4C(=O)C(O)(CC(C)=O)C(=O)C(C(=O)[C@@]2(O)C1(C)C)=C34
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-8-6-11(24)13-14-12(8)19-22(29,20(4,5)10(3)30-19)18(27)15(14)17(26)21(28,16(13)25)7-9(2)23/h6,10,24,28-29H,7H2,1-5H3/t10-,21?,22+/m1/s1
> <INCHI_KEY>
JTTZHLULDJWTKM-NYIRCUOZSA-N
> <FORMULA>
C22H22O8
> <MOLECULAR_WEIGHT>
414.41
> <EXACT_MASS>
414.131467668
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
40.63856264960331
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(12R,14R)-3,6,14-trihydroxy-8,12,13,13-tetramethyl-3-(2-oxopropyl)-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(16),5,7,9-tetraene-2,4,15-trione
> <ALOGPS_LOGP>
1.73
> <JCHEM_LOGP>
0.16690925399999923
> <ALOGPS_LOGS>
-3.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.277390325590416
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.660758538658143
> <JCHEM_PKA_STRONGEST_BASIC>
-4.378091117920461
> <JCHEM_POLAR_SURFACE_AREA>
138.2
> <JCHEM_REFRACTIVITY>
107.36359999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(12R,14R)-3,6,14-trihydroxy-8,12,13,13-tetramethyl-3-(2-oxopropyl)-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(16),5,7,9-tetraene-2,4,15-trione
> <JCHEM_VEBER_RULE>
0
$$$$