Mrv0541 05061311012D
46 52 0 0 0 0 999 V2000
3.8426 3.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0339 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2823 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8994 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7964 -0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 -1.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 -0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0877 2.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0676 0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2694 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 -1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1727 0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 1.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4052 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9730 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8338 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7371 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9792 2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8091 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 1.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2718 2.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6481 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0273 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6354 -0.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5917 0.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3983 2.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8825 2.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 1.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2604 1.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 -2.5351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2159 -0.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4148 0.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 1.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 0.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5662 1.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
14 6 1 0 0 0 0
14 12 2 0 0 0 0
15 11 1 0 0 0 0
16 5 1 0 0 0 0
17 9 1 0 0 0 0
18 9 1 0 0 0 0
19 10 1 0 0 0 0
20 10 1 0 0 0 0
21 15 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 14 1 0 0 0 0
26 25 1 0 0 0 0
27 23 1 0 0 0 0
28 1 1 0 0 0 0
28 2 1 0 0 0 0
28 17 1 0 0 0 0
29 3 1 0 0 0 0
29 7 1 0 0 0 0
29 24 1 0 0 0 0
30 4 1 0 0 0 0
30 16 1 0 0 0 0
30 18 1 0 0 0 0
31 13 1 0 0 0 0
31 16 1 0 0 0 0
31 17 1 0 0 0 0
31 19 1 0 0 0 0
32 25 1 0 0 0 0
32 29 1 0 0 0 0
32 30 1 0 0 0 0
33 11 1 0 0 0 0
34 18 2 0 0 0 0
35 20 2 0 0 0 0
36 21 1 0 0 0 0
37 22 1 0 0 0 0
38 23 1 0 0 0 0
39 26 2 0 0 0 0
40 28 1 0 0 0 0
41 8 1 0 0 0 0
41 12 1 0 0 0 0
42 13 1 0 0 0 0
42 20 1 0 0 0 0
43 15 1 0 0 0 0
43 27 1 0 0 0 0
44 19 1 0 0 0 0
44 27 1 0 0 0 0
45 24 1 0 0 0 0
45 26 1 0 0 0 0
46 25 1 0 0 0 0
46 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018895
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C11COC(=O)CC1OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C32H42O14/c1-28(2,40)17-9-18(34)30(4)16(5-7-29(3)24(14-6-8-41-12-14)45-26(39)25-32(29,30)46-25)31(17)13-42-20(35)10-19(31)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38,40H,5,7,9-11,13H2,1-4H3
> <INCHI_KEY>
MUZOGCSYWJPGRB-UHFFFAOYSA-N
> <FORMULA>
C32H42O14
> <MOLECULAR_WEIGHT>
650.6675
> <EXACT_MASS>
650.257456052
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
64.41603764477244
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
11'-(furan-3-yl)-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecane]-3',6,13'-trione
> <ALOGPS_LOGP>
0.52
> <JCHEM_LOGP>
-0.4753480770000023
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.194157755816427
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2098469261152
> <JCHEM_PKA_STRONGEST_BASIC>
-2.787505157357666
> <JCHEM_POLAR_SURFACE_AREA>
214.94999999999996
> <JCHEM_REFRACTIVITY>
150.64260000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
11'-(furan-3-yl)-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecane]-3',6,13'-trione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018895
> <GENERIC_NAME>
Ichangin 4-glucoside
$$$$