Mrv0541 05061307322D
36 41 0 0 0 0 999 V2000
8.8227 3.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4499 5.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 3.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6020 2.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0911 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4466 1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9262 1.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4307 3.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0335 3.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8471 4.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9489 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8022 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8154 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6415 3.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0579 4.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 2.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0388 3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4360 2.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 2.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8220 -1.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8715 5.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4755 3.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7528 0.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 3.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4551 4.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5332 -0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 2 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
14 1 1 0 0 0 0
14 12 1 0 0 0 0
15 2 1 0 0 0 0
15 14 2 0 0 0 0
16 8 1 0 0 0 0
17 13 1 0 0 0 0
17 16 1 0 0 0 0
18 6 1 0 0 0 0
19 7 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 15 1 0 0 0 0
23 3 1 0 0 0 0
23 9 1 0 0 0 0
24 4 1 0 0 0 0
24 16 1 0 0 0 0
24 18 1 0 0 0 0
25 5 1 0 0 0 0
25 20 1 0 0 0 0
26 10 1 0 0 0 0
26 17 1 0 0 0 0
26 23 1 0 0 0 0
27 11 1 0 0 0 0
27 23 1 0 0 0 0
27 25 1 0 0 0 0
28 19 1 0 0 0 0
28 21 1 0 0 0 0
28 24 1 0 0 0 0
29 18 2 0 0 0 0
30 19 1 0 0 0 0
31 22 2 0 0 0 0
32 25 1 0 0 0 0
33 26 1 0 0 0 0
34 27 1 0 0 0 0
35 20 1 0 0 0 0
35 22 1 0 0 0 0
36 21 1 0 0 0 0
36 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012308
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3
> <INCHI_KEY>
UPBUGICUKQIKTJ-UHFFFAOYSA-N
> <FORMULA>
C28H38O8
> <MOLECULAR_WEIGHT>
502.5965
> <EXACT_MASS>
502.256668192
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
53.557253918182916
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one
> <ALOGPS_LOGP>
0.95
> <JCHEM_LOGP>
1.7746146259999995
> <ALOGPS_LOGS>
-3.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.371491467248873
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.642618878036064
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2010147477534394
> <JCHEM_POLAR_SURFACE_AREA>
136.82
> <JCHEM_REFRACTIVITY>
129.61929999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012308
> <GENERIC_NAME>
4beta-Hydroxywithanolide E
$$$$