Mrv1652305152102322D
32 35 0 0 1 0 999 V2000
1.2031 7.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 6.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 4.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 5.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 6.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 2.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 5.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 2.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 2.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 3.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 6.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 2.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 2.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 3.0434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6850 2.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 3.6671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7651 3.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 3.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 2.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 3.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 4.4466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5753 1.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 4.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 4.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 4.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 3.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 4.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
9 5 1 0 0 0 0
13 1 1 0 0 0 0
13 2 1 0 0 0 0
13 6 2 0 0 0 0
14 3 1 0 0 0 0
14 7 1 0 0 0 0
14 10 2 0 0 0 0
15 11 2 0 0 0 0
15 12 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
18 8 1 0 0 0 0
18 16 1 0 0 0 0
19 12 2 0 0 0 0
20 17 2 0 0 0 0
20 19 1 0 0 0 0
21 16 1 0 0 0 0
22 17 1 0 0 0 0
22 21 1 0 0 0 0
23 20 1 0 0 0 0
24 21 2 0 0 0 0
24 23 1 0 0 0 0
25 4 1 1 0 0 0
25 9 1 6 0 0 0
25 18 1 0 0 0 0
26 15 1 0 0 0 0
27 19 1 0 0 0 0
28 22 2 0 0 0 0
29 23 2 0 0 0 0
30 24 1 0 0 0 0
30 25 1 0 0 0 0
16 31 1 6 0 0 0
18 32 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0007311
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCC(C)=C[C@]1([H])C1=C(O[C@@]2(C)CCC=C(C)C)C(=O)C2=C(C=C(O)C=C2O)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-13(2)6-5-9-25(4)18-8-7-14(3)10-16(18)21-22(28)17-11-15(26)12-19(27)20(17)23(29)24(21)30-25/h6,10-12,16,18,26-27H,5,7-9H2,1-4H3/t16-,18+,25-/m0/s1
> <INCHI_KEY>
DPALYVVGGATILJ-UVNWJPITSA-N
> <FORMULA>
C25H28O5
> <MOLECULAR_WEIGHT>
408.494
> <EXACT_MASS>
408.193674002
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
45.330546583877506
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4aR,5S,12bS)-8,10-dihydroxy-2,5-dimethyl-5-(4-methylpent-3-en-1-yl)-4,4a,5,7,12,12b-hexahydro-3H-6-oxatetraphene-7,12-dione
> <ALOGPS_LOGP>
4.30
> <JCHEM_LOGP>
4.891605949666666
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.814015183363324
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.216675086686458
> <JCHEM_PKA_STRONGEST_BASIC>
-5.00418209573455
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
118.69129999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.05e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5S,12bS)-8,10-dihydroxy-2,5-dimethyl-5-(4-methylpent-3-en-1-yl)-3,4,4a,12b-tetrahydro-6-oxatetraphene-7,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$