Mrv0541 02241212002D
64 71 0 0 0 0 999 V2000
1.4294 3.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 -0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 2.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 0.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 -1.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1024 -0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9150 -0.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 2.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 0.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 1.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 2.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 2.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 0.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 -1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 3.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 2.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 2.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2452 4.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 4.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 -1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 -2.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -3.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 -4.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 -4.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 -2.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -3.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -4.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 -4.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 49 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 39 1 0 0 0 0
3 46 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 40 1 0 0 0 0
6 44 1 0 0 0 0
8 9 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 31 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 52 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 53 1 0 0 0 0
38 39 1 0 0 0 0
38 49 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 64 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 59 1 0 0 0 0
56 57 1 0 0 0 0
56 63 1 0 0 0 0
57 58 1 0 0 0 0
57 61 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018841
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C46H72O18/c1-20-33(62-36-31(53)28(50)24(48)18-59-36)30(52)32(54)37(61-20)63-34-29(51)25(49)19-60-38(34)64-40(58)46-14-12-41(2,3)16-22(46)21-8-9-26-42(4)17-23(47)35(55)45(7,39(56)57)27(42)10-11-44(26,6)43(21,5)13-15-46/h8,20,22-38,47-55H,9-19H2,1-7H3,(H,56,57)
> <INCHI_KEY>
NVYDZIYMAONXJL-UHFFFAOYSA-N
> <FORMULA>
C46H72O18
> <MOLECULAR_WEIGHT>
913.0531
> <EXACT_MASS>
912.4718655
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
95.25460792167192
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
> <ALOGPS_LOGP>
1.45
> <JCHEM_LOGP>
1.209462891333335
> <ALOGPS_LOGS>
-3.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.904406674304724
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.466723210056281
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806619776887
> <JCHEM_POLAR_SURFACE_AREA>
291.81999999999994
> <JCHEM_REFRACTIVITY>
220.49230000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018841
> <GENERIC_NAME>
Medicagenic acid 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester
$$$$