Mrv1652305152117512D
30 31 0 0 1 0 999 V2000
-2.1434 -0.4125 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
3.8545 -2.0127 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
-2.8579 0.8250 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
-1.4289 0.8250 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
2.8579 0.0000 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
-1.4289 -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
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
2.1434 -1.2375 0.0000 C 0 0 1 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
2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3848 -1.0942 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 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
7 6 1 0 0 0 0
12 1 1 0 0 0 0
12 4 1 0 0 0 0
12 8 2 0 0 0 0
13 2 1 0 0 0 0
13 6 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
14 10 2 0 0 0 0
15 5 1 0 0 0 0
15 9 2 0 0 0 0
16 11 1 0 0 0 0
16 14 1 0 0 0 0
17 10 1 0 0 0 0
18 16 1 0 0 0 0
19 3 1 1 0 0 0
19 17 1 0 0 0 0
19 18 1 0 0 0 0
20 7 1 0 0 0 0
21 17 2 0 0 0 0
18 22 1 6 0 0 0
19 23 1 6 0 0 0
24 11 1 0 0 0 0
24 15 1 0 0 0 0
25 4 1 0 0 0 0
26 5 1 0 0 0 0
27 8 1 0 0 0 0
28 13 1 0 0 0 0
16 29 1 6 0 0 0
18 30 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0026180
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])C1=CC2=CC(=O)[C@](C)(O)[C@]([H])(O)[C@@]2([H])CO1)\C(\C)=C(/[H])C([H])(C)CCO
> <INCHI_IDENTIFIER>
InChI=1S/C19H26O5/c1-12(8-13(2)6-7-20)4-5-15-9-14-10-17(21)19(3,23)18(22)16(14)11-24-15/h4-5,8-10,13,16,18,20,22-23H,6-7,11H2,1-3H3/b5-4+,12-8+/t13?,16-,18+,19-/m0/s1
> <INCHI_KEY>
KVAHSFRJCBQVAW-WANGHWJNSA-N
> <FORMULA>
C19H26O5
> <MOLECULAR_WEIGHT>
334.412
> <EXACT_MASS>
334.178023937
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
37.36545330511356
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(7R,8R,8aR)-7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,7,8,8a-tetrahydro-1H-isochromen-6-one
> <ALOGPS_LOGP>
1.57
> <JCHEM_LOGP>
0.7110699813333332
> <ALOGPS_LOGS>
-3.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.543752269046404
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1986539445147
> <JCHEM_PKA_STRONGEST_BASIC>
-1.8313751127968234
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
96.79049999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.89e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7R,8R,8aR)-7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one
> <JCHEM_VEBER_RULE>
0
$$$$