Mrv1652305152117572D
29 32 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
-1.4289 -0.0000 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
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
-0.7145 -0.4125 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
6 1 1 0 0 0 0
7 2 1 1 0 0 0
8 6 1 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
11 9 1 0 0 0 0
12 6 2 0 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 10 1 0 0 0 0
15 11 2 0 0 0 0
16 14 2 0 0 0 0
16 15 1 0 0 0 0
17 11 1 0 0 0 0
18 8 2 0 0 0 0
19 3 1 0 0 0 0
19 4 1 0 0 0 0
19 7 1 0 0 0 0
20 17 1 0 0 0 0
20 18 1 0 0 0 0
20 19 1 0 0 0 0
21 12 1 0 0 0 0
22 13 2 0 0 0 0
23 14 1 0 0 0 0
24 15 1 0 0 0 0
25 17 2 0 0 0 0
20 26 1 6 0 0 0
27 5 1 0 0 0 0
27 16 1 0 0 0 0
28 7 1 0 0 0 0
28 18 1 0 0 0 0
7 29 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026290
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)OC2=C3C(C)=C(O)C(=O)C4=C3C(=C(O)C(OC)=C4O)C(=O)[C@]2(O)C1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-6-8-9-10(13(22)12(6)21)14(23)16(27-5)15(24)11(9)17(25)20(26)18(8)28-7(2)19(20,3)4/h7,21,23-24,26H,1-5H3/t7-,20+/m0/s1
> <INCHI_KEY>
FYCZXWJDQNKLBI-SVWIBVJCSA-N
> <FORMULA>
C20H20O8
> <MOLECULAR_WEIGHT>
388.372
> <EXACT_MASS>
388.115817604
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
38.36427050947094
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(12S,14S)-2,4,7,14-tetrahydroxy-3-methoxy-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>
2.14
> <JCHEM_LOGP>
1.9883765093333332
> <ALOGPS_LOGS>
-2.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.145461563743778
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0507142423044185
> <JCHEM_PKA_STRONGEST_BASIC>
-4.126853345193326
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
100.14039999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.95e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(12S,14S)-2,4,7,14-tetrahydroxy-3-methoxy-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
$$$$