ChEBI
Mrv1572001071617152D
61 67 0 0 1 0 999 V2000
9.5939 -14.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8793 -15.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8793 -15.8704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5939 -16.2826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3085 -15.8704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0689 -16.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7834 -15.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7834 -15.0459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0689 -14.6336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3085 -15.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0689 -13.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7834 -13.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5438 -13.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5438 -14.6336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2584 -15.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9730 -14.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9730 -13.8091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2584 -13.3969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2584 -12.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9730 -12.1601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7333 -12.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7333 -13.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0717 -16.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0520 -16.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3085 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7918 -14.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5522 -15.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9821 -12.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4874 -11.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4585 -11.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3085 -16.5392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0689 -15.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2584 -14.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0731 -10.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1829 -11.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3581 -13.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1464 -16.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4306 -16.6981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7149 -16.2849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4306 -17.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9992 -16.6982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7149 -17.9378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9992 -17.5245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7149 -15.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 -16.2849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 -17.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7149 -18.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9992 -19.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7149 -14.6320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9991 -14.2188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4306 -14.2187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9991 -13.3923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4305 -13.3923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7148 -12.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2834 -14.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2834 -12.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7148 -12.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1462 -12.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1462 -12.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4344 -19.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7301 -13.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
9 10 1 0 0 0 0
5 10 1 0 0 0 0
10 25 1 1 0 0 0
4 5 1 0 0 0 0
6 5 1 0 0 0 0
5 31 1 6 0 0 0
2 1 1 0 0 0 0
3 4 1 0 0 0 0
4 23 1 6 0 0 0
4 24 1 1 0 0 0
3 2 1 0 0 0 0
11 9 1 0 0 0 0
8 9 1 0 0 0 0
9 32 1 6 0 0 0
7 8 1 0 0 0 0
14 8 1 0 0 0 0
8 26 1 1 0 0 0
7 6 1 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
15 14 1 0 0 0 0
13 14 1 0 0 0 0
14 27 1 6 0 0 0
18 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
19 18 1 0 0 0 0
17 18 1 0 0 0 0
18 33 1 1 0 0 0
22 17 1 0 0 0 0
17 28 1 1 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
20 30 1 1 0 0 0
20 29 1 6 0 0 0
21 22 1 0 0 0 0
34 30 2 0 0 0 0
35 30 1 0 0 0 0
36 11 2 0 0 0 0
3 37 1 1 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
42 43 1 0 0 0 0
38 37 1 1 0 0 0
39 44 1 1 0 0 0
41 45 1 6 0 0 0
43 46 1 1 0 0 0
42 47 1 6 0 0 0
48 47 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
50 52 1 0 0 0 0
51 53 1 0 0 0 0
52 54 1 0 0 0 0
53 54 1 0 0 0 0
49 44 1 1 0 0 0
50 55 1 6 0 0 0
52 56 1 1 0 0 0
54 57 1 6 0 0 0
53 58 1 1 0 0 0
59 58 1 0 0 0 0
60 47 2 0 0 0 0
61 58 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB01703
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
> <INCHI_KEY>
LPLVUJXQOOQHMX-QWBHMCJMSA-N
> <FORMULA>
C42H62O16
> <MOLECULAR_WEIGHT>
822.942
> <EXACT_MASS>
822.403785916
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
120
> <JCHEM_AVERAGE_POLARIZABILITY>
86.35048797222835
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.78
> <JCHEM_LOGP>
3.1302058209999997
> <ALOGPS_LOGS>
-4.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.5738490011649704
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.961005004154196
> <JCHEM_PKA_STRONGEST_BASIC>
-3.731980846359378
> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996
> <JCHEM_REFRACTIVITY>
198.82990000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.45e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
glycyrrhizin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01703
> <GENERIC_NAME>
Glycyrrhyzin
> <SYNONYMS>
Acid, glycyrrhizic; Acid, glycyrrhizinic; Diammonium glycyrrhizinate; Dipotassium glycyrrhizinate; e958; Glycyrrhetinate; Glycyrrhetinic acid; Glycyrrhizate; Glycyrrhizate, zinc; Glycyrrhizin; Glycyrrhizinate; Glycyrrhizinate, diammonium; Glycyrrhizinate, dipotassium; Glycyrrhizinic acid; Zinc glycyrrhizate
$$$$