Mrv0541 05061306432D
49 55 0 0 0 0 999 V2000
4.8369 4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 5.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3687 3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7126 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5853 6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3173 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6202 2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 6.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6778 6.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2096 6.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 4.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 5.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2414 6.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5247 3.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -0.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3338 7.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9581 7.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0217 6.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 2.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 2.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9686 -0.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0884 3.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 5.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4611 4.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
16 1 1 0 0 0 0
17 10 2 0 0 0 0
17 15 1 0 0 0 0
18 4 1 0 0 0 0
18 12 1 0 0 0 0
19 6 1 0 0 0 0
19 17 1 0 0 0 0
20 5 1 0 0 0 0
21 11 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 10 1 0 0 0 0
25 11 1 0 0 0 0
26 20 1 0 0 0 0
26 22 1 0 0 0 0
27 23 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 16 1 0 0 0 0
30 21 1 0 0 0 0
31 29 1 0 0 0 0
32 2 1 0 0 0 0
32 7 1 0 0 0 0
32 26 1 0 0 0 0
33 3 1 0 0 0 0
33 13 1 0 0 0 0
33 19 1 0 0 0 0
34 8 1 0 0 0 0
34 12 1 0 0 0 0
34 32 1 0 0 0 0
35 9 1 0 0 0 0
35 20 1 0 0 0 0
35 33 1 0 0 0 0
36 14 1 0 0 0 0
37 21 1 0 0 0 0
38 22 1 0 0 0 0
39 24 2 0 0 0 0
40 27 1 0 0 0 0
41 28 1 0 0 0 0
42 29 1 0 0 0 0
43 34 1 0 0 0 0
44 35 1 0 0 0 0
45 15 1 0 0 0 0
45 24 1 0 0 0 0
46 16 1 0 0 0 0
46 25 1 0 0 0 0
47 18 1 0 0 0 0
47 25 1 0 0 0 0
48 23 1 0 0 0 0
48 31 1 0 0 0 0
49 30 1 0 0 0 0
49 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010799
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C3C(O)CC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1
> <INCHI_IDENTIFIER>
InChI=1S/C35H54O14/c1-16-30(49-31-29(42)28(41)27(40)23(14-36)48-31)21(37)11-25(46-16)47-18-4-7-32(2)26-20(5-8-34(32,43)12-18)35(44)9-6-19(17-10-24(39)45-15-17)33(35,3)13-22(26)38/h10,16,18-23,25-31,36-38,40-44H,4-9,11-15H2,1-3H3
> <INCHI_KEY>
AYNLZHBTPQZZSO-UHFFFAOYSA-N
> <FORMULA>
C35H54O14
> <MOLECULAR_WEIGHT>
698.7949
> <EXACT_MASS>
698.351356436
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
73.83396184834488
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{7,11,17-trihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one
> <ALOGPS_LOGP>
-1.23
> <JCHEM_LOGP>
-1.067627242666667
> <ALOGPS_LOGS>
-2.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.193996523133913
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446740279165
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565216359
> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999992
> <JCHEM_REFRACTIVITY>
168.48980000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.58e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-{7,11,17-trihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010799
> <GENERIC_NAME>
Corchorusoside A
$$$$