Mrv1652305152100222D
29 33 0 0 1 0 999 V2000
3.1579 6.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7794 1.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1732 2.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 3.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 2.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 3.5351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2611 3.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 3.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 5.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5996 4.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 2.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9674 4.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 3.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 4.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 3.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7168 4.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 5.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 6.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 1.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 3.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 4.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9416 3.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 3.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 2.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 4.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
8 6 1 0 0 0 0
9 4 1 0 0 0 0
10 5 2 0 0 0 0
11 7 2 0 0 0 0
12 7 1 0 0 0 0
13 6 1 0 0 0 0
14 8 1 0 0 0 0
14 12 2 0 0 0 0
15 9 2 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
17 15 1 0 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
18 16 2 0 0 0 0
19 8 1 0 0 0 0
20 9 1 0 0 0 0
21 17 2 0 0 0 0
22 1 1 0 0 0 0
22 11 1 0 0 0 0
23 2 1 0 0 0 0
13 23 1 6 0 0 0
24 10 1 0 0 0 0
24 18 1 0 0 0 0
25 12 1 0 0 0 0
25 19 1 0 0 0 0
26 13 1 0 0 0 0
26 19 1 0 0 0 0
8 27 1 1 0 0 0
13 28 1 1 0 0 0
19 29 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0004379
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C[C@@]2([H])C3=C(O[C@@]2([H])O1)C=C(OC)C1=C3OC2=CC=CC(O)=C2C1=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C19H16O7/c1-22-11-7-12-14(8-6-13(23-2)26-19(8)25-12)18-16(11)17(21)15-9(20)4-3-5-10(15)24-18/h3-5,7-8,13,19-20H,6H2,1-2H3/t8-,13+,19-/m0/s1
> <INCHI_KEY>
IWOYVIQOJCFZEP-XFEHBMGASA-N
> <FORMULA>
C19H16O7
> <MOLECULAR_WEIGHT>
356.33
> <EXACT_MASS>
356.089602855
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
35.62376015192157
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,5R,7S)-15-hydroxy-5,11-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14(19),15,17-hexaen-13-one
> <ALOGPS_LOGP>
2.34
> <JCHEM_LOGP>
3.1368137419999997
> <ALOGPS_LOGS>
-3.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.382962884534766
> <JCHEM_PKA_STRONGEST_BASIC>
-3.570934046125735
> <JCHEM_POLAR_SURFACE_AREA>
83.45
> <JCHEM_REFRACTIVITY>
89.50100000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.65e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R,7S)-15-hydroxy-5,11-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14(19),15,17-hexaen-13-one
> <JCHEM_VEBER_RULE>
0
$$$$