Mrv1652309272007322D
32 35 0 0 1 0 999 V2000
25.8339 -9.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8338 -10.5803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.5413 -10.9820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.1216 -10.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5413 -11.8069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.2517 -10.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1328 -11.8021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.8622 -12.2032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.2568 -12.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4257 -12.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8416 -13.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1182 -8.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1258 -9.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8263 -8.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8225 -7.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5344 -8.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6795 -8.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6795 -9.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5269 -6.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2425 -8.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9602 -8.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2575 -7.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5381 -5.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2483 -9.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9582 -6.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4025 -9.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4025 -10.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3950 -8.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2483 -8.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5338 -8.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9602 -9.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9602 -10.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 6 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 6 0 0 0
7 10 1 6 0 0 0
8 11 1 1 0 0 0
7 8 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 26 1 0 0 0 0
13 1 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
28 17 1 0 0 0 0
26 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 31 2 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
21 29 1 0 0 0 0
31 24 1 0 0 0 0
22 25 1 0 0 0 0
17 18 1 0 0 0 0
20 22 1 0 0 0 0
29 24 2 0 0 0 0
26 27 2 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005194
> <DATABASE_NAME>
CDB
> <SMILES>
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
> <INCHI_KEY>
OXGUCUVFOIWWQJ-HQBVPOQASA-N
> <FORMULA>
C21H20O11
> <MOLECULAR_WEIGHT>
448.3769
> <EXACT_MASS>
448.100561482
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
42.6243234468359
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
1.31
> <JCHEM_LOGP>
0.9020746706666665
> <ALOGPS_LOGS>
-2.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.872521648367224
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405738137057
> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200408172593
> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998
> <JCHEM_REFRACTIVITY>
107.73179999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.79e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
quercitrin
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005194
> <GENERIC_NAME>
Quercitrin
$$$$