Mrv1652305152117572D
28 31 0 0 1 0 999 V2000
2.8579 2.4750 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 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 0.4125 0.0000 C 0 0 1 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 0.8250 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
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
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 3.3000 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
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 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
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 -0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 -0.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 1 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
11 5 2 0 0 0 0
12 9 1 0 0 0 0
12 11 1 0 0 0 0
13 9 1 0 0 0 0
14 10 2 0 0 0 0
15 13 2 0 0 0 0
15 14 1 0 0 0 0
16 10 1 0 0 0 0
17 7 2 0 0 0 0
18 3 1 0 0 0 0
18 4 1 0 0 0 0
18 6 1 0 0 0 0
19 16 1 0 0 0 0
19 17 1 0 0 0 0
19 18 1 0 0 0 0
20 11 1 0 0 0 0
21 12 2 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 15 1 0 0 0 0
25 16 2 0 0 0 0
19 26 1 6 0 0 0
27 6 1 0 0 0 0
27 17 1 0 0 0 0
6 28 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026293
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)OC2=C3C(C)=C(O)C(=O)C4=C3C(=C(O)C(O)=C4O)C(=O)[C@]2(O)C1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-5-7-8-9(12(21)11(5)20)13(22)15(24)14(23)10(8)16(25)19(26)17(7)27-6(2)18(19,3)4/h6,20,22-24,26H,1-4H3/t6-,19+/m0/s1
> <INCHI_KEY>
OHYBFPRPSLPQEO-INMOSUBGSA-N
> <FORMULA>
C19H18O8
> <MOLECULAR_WEIGHT>
374.345
> <EXACT_MASS>
374.10016754
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
36.27442640262949
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(12S,14S)-2,3,4,7,14-pentahydroxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1,3,5(16),7,9-pentaene-6,15-dione
> <ALOGPS_LOGP>
1.80
> <JCHEM_LOGP>
1.8424824533333328
> <ALOGPS_LOGS>
-2.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.870471805833214
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.694397065528657
> <JCHEM_PKA_STRONGEST_BASIC>
-4.150908882700777
> <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998
> <JCHEM_REFRACTIVITY>
95.65809999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.78e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(12S,14S)-2,3,4,7,14-pentahydroxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1,3,5(16),7,9-pentaene-6,15-dione
> <JCHEM_VEBER_RULE>
0
$$$$