Mrv0541 05061312032D
57 61 0 0 0 0 999 V2000
1.7309 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9184 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 10.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 6.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 6.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 10.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9184 10.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 5.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 11.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 7.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 10.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 11.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 8.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 4.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 9.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 7.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 5.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 10.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 7.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 5.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 1 2 0 0 0 0
11 10 1 0 0 0 0
15 2 2 0 0 0 0
15 3 1 0 0 0 0
16 4 1 0 0 0 0
16 10 1 0 0 0 0
16 12 2 0 0 0 0
17 5 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
20 13 1 0 0 0 0
21 11 1 0 0 0 0
21 15 1 0 0 0 0
21 20 2 0 0 0 0
22 14 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 29 1 0 0 0 0
33 19 1 0 0 0 0
33 29 1 0 0 0 0
34 28 1 0 0 0 0
35 30 1 0 0 0 0
36 31 1 0 0 0 0
37 32 1 0 0 0 0
38 34 1 0 0 0 0
39 8 1 0 0 0 0
39 9 1 0 0 0 0
39 13 1 0 0 0 0
40 23 1 0 0 0 0
41 24 1 0 0 0 0
42 25 1 0 0 0 0
43 26 1 0 0 0 0
44 27 1 0 0 0 0
45 28 1 0 0 0 0
46 29 1 0 0 0 0
47 30 1 0 0 0 0
48 31 1 0 0 0 0
49 32 1 0 0 0 0
50 14 1 0 0 0 0
50 35 1 0 0 0 0
51 17 1 0 0 0 0
51 35 1 0 0 0 0
52 18 1 0 0 0 0
52 36 1 0 0 0 0
53 19 1 0 0 0 0
53 37 1 0 0 0 0
54 22 1 0 0 0 0
54 38 1 0 0 0 0
55 33 1 0 0 0 0
55 36 1 0 0 0 0
56 34 1 0 0 0 0
56 37 1 0 0 0 0
57 38 1 0 0 0 0
57 39 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020486
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OCC2OC(OC(C)(CC3=C(CCC(C)=C3)C(C)=C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C39H62O18/c1-9-39(8,13-20-12-16(4)10-11-21(20)15(2)3)57-38-34(28(45)25(42)22(54-38)14-50-35-30(47)26(43)23(40)17(5)51-35)56-37-32(49)29(46)33(19(7)53-37)55-36-31(48)27(44)24(41)18(6)52-36/h9,12,17-19,22-38,40-49H,1-2,10-11,13-14H2,3-8H3
> <INCHI_KEY>
BFNFFYBOJHJTBC-UHFFFAOYSA-N
> <FORMULA>
C39H62O18
> <MOLECULAR_WEIGHT>
818.8988
> <EXACT_MASS>
818.39361518
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
84.2902693794697
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.02
> <JCHEM_LOGP>
-0.8055346306666651
> <ALOGPS_LOGS>
-2.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.18513896143477
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751622075438336
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489655778875623
> <JCHEM_POLAR_SURFACE_AREA>
276.14
> <JCHEM_REFRACTIVITY>
196.63520000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.26e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020486
> <GENERIC_NAME>
(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]
$$$$