Mrv0541 02241211482D
65 72 0 0 0 0 999 V2000
-4.0605 1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0605 0.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 0.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2062 0.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2062 1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2062 2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 2.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 2.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 3.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 3.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 3.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3255 4.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 3.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 3.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 3.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5009 3.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1491 3.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 4.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 4.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8264 4.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 3.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1648 2.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9630 2.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5438 2.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3263 3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5281 3.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3106 4.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9070 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3419 2.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1804 1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5996 0.8615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1950 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9106 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9106 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1950 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 -1.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1950 -2.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6262 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6262 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3419 -0.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0495 -2.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0591 -2.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 -3.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 -2.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 -2.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 -1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9149 -3.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3558 -0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5 10 1 0 0 0 0
5 22 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
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9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
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17 20 1 0 0 0 0
18 19 1 0 0 0 0
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27 30 1 0 0 0 0
28 29 1 0 0 0 0
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31 32 1 0 0 0 0
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46 47 1 0 0 0 0
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61 62 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012749
> <DATABASE_NAME>
foodb
> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H3
> <INCHI_KEY>
FDASUPFDHLZNSK-UHFFFAOYSA-N
> <FORMULA>
C46H78O19
> <MOLECULAR_WEIGHT>
935.1001
> <EXACT_MASS>
934.513730314
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
100.50137273995252
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.02
> <JCHEM_LOGP>
-0.4981990703333292
> <ALOGPS_LOGS>
-3.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.313559223824825
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847561668842067
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265
> <JCHEM_POLAR_SURFACE_AREA>
296.36999999999995
> <JCHEM_REFRACTIVITY>
224.9171000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.61e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012749
> <GENERIC_NAME>
(3b,5b,22a,25R)-Furostane-22-methoxy-3,26-diol 3-[glucosyl-(1->2)-glucoside] 26-glucoside
$$$$