Mrv1652305152117572D
28 31 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
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 0.8250 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 -1.2375 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
0.0000 0.8250 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
2.8579 0.8250 0.0000 C 0 0 2 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
2.9441 1.6455 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
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
7 1 1 0 0 0 0
7 6 2 0 0 0 0
8 2 1 1 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
12 11 2 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
15 13 2 0 0 0 0
16 14 2 0 0 0 0
16 15 1 0 0 0 0
17 13 1 0 0 0 0
18 10 2 0 0 0 0
19 3 1 0 0 0 0
19 4 1 0 0 0 0
19 8 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 9 2 0 0 0 0
22 14 1 0 0 0 0
23 15 1 0 0 0 0
24 17 2 0 0 0 0
20 25 1 6 0 0 0
26 5 1 0 0 0 0
26 16 1 0 0 0 0
27 8 1 0 0 0 0
27 18 1 0 0 0 0
8 28 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026292
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C)OC2=C3C(C)=CC(=O)C4=C3C(=C(O)C(OC)=C4O)C(=O)[C@@]2(O)C1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-7-6-9(21)11-12-10(7)18-20(25,19(3,4)8(2)27-18)17(24)13(12)15(23)16(26-5)14(11)22/h6,8,22-23,25H,1-5H3/t8-,20+/m1/s1
> <INCHI_KEY>
PKJJEYCUTMFGJW-SQFXPLBJSA-N
> <FORMULA>
C20H20O7
> <MOLECULAR_WEIGHT>
372.373
> <EXACT_MASS>
372.120902984
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
37.35083489029342
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(12R,14R)-2,4,14-trihydroxy-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>
2.50
> <JCHEM_LOGP>
2.5070341906666664
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.432472838556556
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.263311513345687
> <JCHEM_PKA_STRONGEST_BASIC>
-4.403872170058375
> <JCHEM_POLAR_SURFACE_AREA>
113.29
> <JCHEM_REFRACTIVITY>
98.17299999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.50e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(12R,14R)-2,4,14-trihydroxy-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
$$$$