Mrv0541 05061306382D
63 71 0 0 0 0 999 V2000
-0.5621 -4.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3426 -5.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1159 -5.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 -5.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7631 -5.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2923 -5.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9395 -5.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4687 -5.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6801 -3.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5796 -3.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 -3.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3573 -3.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 -5.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7749 -5.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8156 -2.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3448 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 -4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -5.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1334 -4.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2093 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6626 -4.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3857 -4.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8565 -3.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4032 -3.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1859 -2.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 -3.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 -3.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8990 -4.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5212 -2.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -4.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7326 -1.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 -3.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0679 -2.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1307 -2.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2443 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9090 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8740 -3.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5387 -2.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3273 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7937 -3.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4862 -4.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -4.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8802 -4.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 -5.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7735 -2.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0095 -1.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1029 -0.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 -3.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4382 -1.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6536 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7910 -1.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4557 -0.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0504 -3.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0254 -2.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9920 -2.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7151 -2.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 -5.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9570 -4.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 -3.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 -4.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1509 -3.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 -3.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
17 1 1 0 0 0 0
17 14 1 0 0 0 0
18 2 1 0 0 0 0
19 5 1 0 0 0 0
19 9 1 0 0 0 0
20 10 1 0 0 0 0
21 6 1 0 0 0 0
21 20 1 0 0 0 0
22 11 1 0 0 0 0
22 20 1 0 0 0 0
23 9 1 0 0 0 0
24 10 1 0 0 0 0
24 23 1 0 0 0 0
25 15 1 0 0 0 0
26 11 1 0 0 0 0
27 12 1 0 0 0 0
27 17 1 0 0 0 0
28 13 1 0 0 0 0
29 16 1 0 0 0 0
30 18 1 0 0 0 0
30 26 1 0 0 0 0
31 25 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 31 1 0 0 0 0
37 35 1 0 0 0 0
38 34 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
42 3 1 0 0 0 0
42 7 1 0 0 0 0
42 21 1 0 0 0 0
42 23 1 0 0 0 0
43 4 1 0 0 0 0
43 8 1 0 0 0 0
43 22 1 0 0 0 0
43 30 1 0 0 0 0
44 12 1 0 0 0 0
44 18 1 0 0 0 0
45 13 1 0 0 0 0
46 24 2 0 0 0 0
47 25 1 0 0 0 0
48 31 1 0 0 0 0
49 32 1 0 0 0 0
50 33 1 0 0 0 0
51 34 1 0 0 0 0
52 35 1 0 0 0 0
53 36 1 0 0 0 0
54 37 1 0 0 0 0
55 38 1 0 0 0 0
56 15 1 0 0 0 0
56 39 1 0 0 0 0
57 16 1 0 0 0 0
57 39 1 0 0 0 0
58 14 1 0 0 0 0
58 44 1 0 0 0 0
59 19 1 0 0 0 0
59 40 1 0 0 0 0
60 27 1 0 0 0 0
60 41 1 0 0 0 0
61 28 1 0 0 0 0
61 41 1 0 0 0 0
62 29 1 0 0 0 0
62 40 1 0 0 0 0
63 26 1 0 0 0 0
63 44 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010649
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)OC11CC(OC2OC(CO)C(O)C(O)C2O)C(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3
> <INCHI_KEY>
IYLGRZBRMFMEOH-UHFFFAOYSA-N
> <FORMULA>
C44H70O19
> <MOLECULAR_WEIGHT>
903.0152
> <EXACT_MASS>
902.451130058
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
96.32770500021277
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-one
> <ALOGPS_LOGP>
-1.23
> <JCHEM_LOGP>
-1.251448560999993
> <ALOGPS_LOGS>
-3.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.202686315421367
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757671394867543
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775347590166
> <JCHEM_POLAR_SURFACE_AREA>
293.21000000000004
> <JCHEM_REFRACTIVITY>
212.36370000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010649
> <GENERIC_NAME>
Chinenoside VI
$$$$