Mrv1652305152117422D
38 39 0 0 1 0 999 V2000
5.7598 -0.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0846 4.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6982 2.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6941 3.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6658 5.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7621 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6759 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0947 0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3433 2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3410 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2571 2.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2594 4.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9199 0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6736 0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8383 4.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9136 2.1703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9246 3.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5058 4.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3457 3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 2.1703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8337 1.3857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2462 2.6553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0993 3.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7941 2.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7982 3.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4195 5.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6782 3.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6587 1.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5158 0.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9222 2.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1809 -0.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0970 1.8338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8055 1.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5034 3.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2525 0.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0427 2.9852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 2.9852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 2 0 0 0 0
12 10 2 0 0 0 0
15 1 1 0 0 0 0
15 11 1 0 0 0 0
15 14 2 0 0 0 0
16 2 1 0 0 0 0
17 3 1 1 0 0 0
18 12 1 0 0 0 0
18 16 2 0 0 0 0
19 13 2 0 0 0 0
19 16 1 0 0 0 0
20 13 1 0 0 0 0
22 4 1 6 0 0 0
22 14 1 1 0 0 0
22 21 1 0 0 0 0
23 5 1 6 0 0 0
23 17 1 0 0 0 0
23 21 1 0 0 0 0
24 20 2 0 0 0 0
21 25 1 6 0 0 0
23 26 1 1 0 0 0
27 6 1 0 0 0 0
27 19 1 0 0 0 0
28 18 1 0 0 0 0
28 20 1 0 0 0 0
29 17 1 0 0 0 0
29 22 1 0 0 0 0
30 7 1 0 0 0 0
8 31 1 4 0 0 0
32 9 1 0 0 0 0
33 10 1 0 0 0 0
11 34 1 4 0 0 0
12 35 1 4 0 0 0
36 14 1 0 0 0 0
17 37 1 6 0 0 0
21 38 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025999
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(=C([H])C([H])=C([H])C1=C(C)C(OC)=CC(=O)O1)C([H])=C([H])C(\C)=C(\[H])[C@]1(C)O[C@]([H])(C)[C@](C)(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7?,11-9?,12-10?,15-14-/t17-,21+,22+,23+/m1/s1
> <INCHI_KEY>
JLSVDPQAIKFBTO-AIHYNYPSSA-N
> <FORMULA>
C23H30O6
> <MOLECULAR_WEIGHT>
402.487
> <EXACT_MASS>
402.204238686
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
44.70442956266322
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-[(7Z)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one
> <ALOGPS_LOGP>
3.89
> <JCHEM_LOGP>
2.4590114166666655
> <ALOGPS_LOGS>
-4.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.027781536676851
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.600983692839542
> <JCHEM_PKA_STRONGEST_BASIC>
-3.662280515270547
> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001
> <JCHEM_REFRACTIVITY>
118.01279999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.36e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(7Z)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one
> <JCHEM_VEBER_RULE>
0
$$$$