Mrv1652305152119382D
33 35 0 0 1 0 999 V2000
2.9570 -3.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 -2.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -4.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -3.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 -1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2438 -3.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -2.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -3.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5294 -5.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -3.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -4.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -4.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 0.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5294 -4.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -6.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -4.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 -0.4737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2425 -0.7286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4579 0.3513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8149 -6.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2438 -4.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -5.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7275 -0.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 -0.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -1.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -3.2036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -0.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 1.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 -1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13 1 1 0 0 0 0
13 9 2 0 0 0 0
13 10 1 0 0 0 0
14 2 1 0 0 0 0
14 9 1 0 0 0 0
14 12 2 0 0 0 0
15 3 1 0 0 0 0
15 10 2 0 0 0 0
16 4 1 0 0 0 0
17 5 1 1 0 0 0
18 11 2 0 0 0 0
18 16 1 0 0 0 0
19 11 1 0 0 0 0
20 15 1 0 0 0 0
20 16 2 0 0 0 0
22 6 1 6 0 0 0
22 12 1 1 0 0 0
22 21 1 0 0 0 0
23 7 1 1 0 0 0
23 17 1 0 0 0 0
23 21 1 0 0 0 0
24 19 2 0 0 0 0
25 8 1 0 0 0 0
25 18 1 0 0 0 0
26 19 1 0 0 0 0
26 20 1 0 0 0 0
27 17 1 0 0 0 0
27 22 1 0 0 0 0
28 21 1 0 0 0 0
28 23 1 0 0 0 0
29 9 1 0 0 0 0
30 10 1 0 0 0 0
31 12 1 0 0 0 0
17 32 1 6 0 0 0
21 33 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0028005
> <DATABASE_NAME>
MIME
> <SMILES>
[H]/C(=C(/C)\C(\[H])=C(/C)C1=C(C)C(OC)=CC(=O)O1)/C(/C)=C(\[H])[C@]1(C)O[C@]([H])(C)[C@@]2(C)O[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-13(10-15(3)20-16(4)18(25-8)11-19(24)26-20)9-14(2)12-22(6)21-23(7,28-21)17(5)27-22/h9-12,17,21H,1-8H3/b13-9+,14-12+,15-10+/t17-,21+,22+,23-/m1/s1
> <INCHI_KEY>
LRRJYOPCACBLEA-MHWPPRIHSA-N
> <FORMULA>
C23H30O5
> <MOLECULAR_WEIGHT>
386.488
> <EXACT_MASS>
386.209324066
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
43.21723616664864
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-[(2E,4E,6E)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-2,4,6-trien-2-yl]-4-methoxy-5-methyl-2H-pyran-2-one
> <ALOGPS_LOGP>
4.88
> <JCHEM_LOGP>
3.580221859
> <ALOGPS_LOGS>
-4.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9040336984374497
> <JCHEM_POLAR_SURFACE_AREA>
57.290000000000006
> <JCHEM_REFRACTIVITY>
112.74810000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.67e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(2E,4E,6E)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-2,4,6-trien-2-yl]-4-methoxy-5-methylpyran-2-one
> <JCHEM_VEBER_RULE>
0
$$$$