Mrv0541 05061309112D
47 51 0 0 0 0 999 V2000
1.7266 3.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 3.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5323 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 -1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7702 -0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7781 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6483 1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0681 -0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3583 0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6965 0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 -1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6784 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1808 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0035 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7067 -0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 -3.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3720 1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5545 2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 -4.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 -2.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 -3.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7909 -2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8908 0.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 3.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 -1.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8156 -0.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0964 1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 -3.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 -5.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 -4.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8246 3.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 2.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 -2.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3471 -0.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4508 1.3738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -2.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
15 7 1 0 0 0 0
15 8 1 0 0 0 0
15 11 2 0 0 0 0
16 5 1 0 0 0 0
16 12 2 0 0 0 0
17 6 1 0 0 0 0
17 9 1 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
19 18 1 0 0 0 0
20 10 1 0 0 0 0
20 18 2 0 0 0 0
21 13 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
26 16 1 0 0 0 0
27 19 2 0 0 0 0
28 26 2 0 0 0 0
28 27 1 0 0 0 0
29 25 1 0 0 0 0
30 25 1 0 0 0 0
31 24 1 0 0 0 0
32 14 1 0 0 0 0
32 29 1 0 0 0 0
33 14 1 0 0 0 0
34 17 1 0 0 0 0
35 20 1 0 0 0 0
36 22 1 0 0 0 0
37 23 1 0 0 0 0
38 24 1 0 0 0 0
39 25 1 0 0 0 0
40 29 1 0 0 0 0
41 32 1 0 0 0 0
42 1 1 0 0 0 0
42 27 1 0 0 0 0
43 2 1 0 0 0 0
43 28 1 0 0 0 0
44 13 1 0 0 0 0
44 30 1 0 0 0 0
45 21 1 0 0 0 0
45 31 1 0 0 0 0
46 26 1 0 0 0 0
46 31 1 0 0 0 0
47 30 1 0 0 0 0
47 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015427
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C32H44O15/c1-42-27-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)26(28(27)43-2)46-31-24(38)23(37)22(36)21(45-31)13-44-30-25(39)29(40)32(41,14-33)47-30/h8,10-12,17,21-25,29-31,33-41H,3-7,9,13-14H2,1-2H3
> <INCHI_KEY>
XNUIYJUJZLMXMW-UHFFFAOYSA-N
> <FORMULA>
C32H44O15
> <MOLECULAR_WEIGHT>
668.6828
> <EXACT_MASS>
668.268020738
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
67.30102208923076
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.66
> <JCHEM_LOGP>
0.49898683866666627
> <ALOGPS_LOGS>
-3.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.361409734889076
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.657059431350795
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4526540675998003
> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999993
> <JCHEM_REFRACTIVITY>
161.09960000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.99e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015427
> <GENERIC_NAME>
Myricanol 5-[arabinosyl-(1->6)-glucoside]
$$$$