Mrv0541 05061308382D
47 52 0 0 0 0 999 V2000
-1.1505 7.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7229 4.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9071 1.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 3.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 5.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 5.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 4.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 5.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 2.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 5.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 3.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9677 1.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 6.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 4.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1518 3.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 3.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7229 2.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4219 3.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 4.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 4.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 5.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1518 2.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 4.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 4.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7229 3.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4373 2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5794 3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 3.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 5.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 4.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6856 0.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8663 3.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 3.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 4.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 5.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8663 2.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 3.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1472 6.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 3.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 4.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
11 10 1 0 0 0 0
12 9 1 0 0 0 0
14 13 1 0 0 0 0
18 1 1 0 0 0 0
18 9 1 0 0 0 0
19 7 2 0 0 0 0
20 15 1 0 0 0 0
21 16 1 0 0 0 0
22 10 1 0 0 0 0
23 8 1 0 0 0 0
24 21 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 19 1 0 0 0 0
28 20 1 0 0 0 0
29 26 1 0 0 0 0
31 2 1 0 0 0 0
31 15 1 0 0 0 0
31 22 1 0 0 0 0
31 23 1 0 0 0 0
32 3 1 0 0 0 0
32 17 1 0 0 0 0
32 22 1 0 0 0 0
32 28 1 0 0 0 0
33 4 1 0 0 0 0
33 13 1 0 0 0 0
33 19 1 0 0 0 0
34 5 1 0 0 0 0
34 11 1 0 0 0 0
34 23 1 0 0 0 0
34 33 1 0 0 0 0
35 6 1 0 0 0 0
35 18 1 0 0 0 0
35 27 1 0 0 0 0
36 12 1 0 0 0 0
36 14 1 0 0 0 0
36 27 1 0 0 0 0
36 30 1 0 0 0 0
37 16 1 0 0 0 0
38 17 1 0 0 0 0
39 20 1 0 0 0 0
40 24 1 0 0 0 0
41 25 1 0 0 0 0
42 26 1 0 0 0 0
43 28 1 0 0 0 0
44 30 2 0 0 0 0
45 35 1 0 0 0 0
46 21 1 0 0 0 0
46 29 1 0 0 0 0
47 29 1 0 0 0 0
47 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014409
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3
> <INCHI_KEY>
WKKBYJLXSKPKSC-UHFFFAOYSA-N
> <FORMULA>
C36H58O11
> <MOLECULAR_WEIGHT>
666.8391
> <EXACT_MASS>
666.397912698
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
72.39480052524354
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
1.94
> <JCHEM_LOGP>
0.7208090576666657
> <ALOGPS_LOGS>
-3.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.040771438425143
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.175212903335977
> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854
> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998
> <JCHEM_REFRACTIVITY>
170.87050000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.31e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014409
> <GENERIC_NAME>
Quercilicoside A
$$$$