Mrv0541 02241209262D
63 69 0 0 0 0 999 V2000
-1.4527 -0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 -1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1691 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 -1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 -0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6867 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6867 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 0.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1114 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6867 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1114 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 1.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1114 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 0.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 2.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6033 2.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3169 1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6033 2.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0305 2.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7483 1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4620 2.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7483 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 1.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1691 2.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8897 1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8897 1.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1691 0.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 2.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1691 3.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 2.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 -0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 -1.0278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 -2.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9027 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9027 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 -2.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 -3.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 -3.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6177 -2.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6177 -0.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0375 2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 1.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0375 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 1.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0402 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3265 -0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4620 0.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4620 2.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0402 3.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 5 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
21 22 1 0 0 0 0
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23 25 1 0 0 0 0
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25 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
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35 39 1 0 0 0 0
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36 38 1 0 0 0 0
39 53 1 0 0 0 0
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43 44 1 0 0 0 0
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45 46 1 0 0 0 0
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47 52 1 0 0 0 0
48 49 1 0 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
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55 56 1 0 0 0 0
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56 57 1 0 0 0 0
56 61 1 0 0 0 0
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57 59 1 0 0 0 0
59 60 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017681
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCC(O)C(C)C1C(CC2C3CC=C4CC(O)CC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H76O18/c1-18(2)7-10-26(49)19(3)31-27(59-42-37(55)34(52)32(50)28(16-46)60-42)15-25-23-9-8-21-13-22(48)14-30(45(21,6)24(23)11-12-44(25,31)5)62-41-39(57)36(54)40(20(4)58-41)63-43-38(56)35(53)33(51)29(17-47)61-43/h8,18-20,22-43,46-57H,7,9-17H2,1-6H3
> <INCHI_KEY>
RPMXUCNWRIVIFQ-UHFFFAOYSA-N
> <FORMULA>
C45H76O18
> <MOLECULAR_WEIGHT>
905.0741
> <EXACT_MASS>
904.503165628
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
97.50442065016048
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.16
> <JCHEM_LOGP>
-1.0738426066666666
> <ALOGPS_LOGS>
-2.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.200625580203232
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755644119171318
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377534589107
> <JCHEM_POLAR_SURFACE_AREA>
298.14
> <JCHEM_REFRACTIVITY>
220.96960000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017681
> <GENERIC_NAME>
Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside
$$$$