Dihydroquercetin 3-O-rhamnoside
Mrv1652309281722592D
32 35 0 0 1 0 999 V2000
-0.1786 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5358 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5358 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 -2.4749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2503 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5358 -1.2374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5358 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1786 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3221 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3221 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6791 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6791 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2503 -4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 1 0 0 0
6 5 1 1 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
9 16 1 0 0 0 0
16 17 1 0 0 0 0
6 17 1 0 0 0 0
17 18 2 0 0 0 0
7 19 1 6 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
19 26 1 0 0 0 0
4 27 1 0 0 0 0
27 28 1 6 0 0 0
27 29 1 0 0 0 0
29 30 1 6 0 0 0
29 31 1 0 0 0 0
2 31 1 0 0 0 0
31 32 1 1 0 0 0
M END
> <DATABASE_ID>
YMDB01639
> <DATABASE_NAME>
YMDB
> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@H](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/C21H22O11/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/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1
> <INCHI_KEY>
ZROGCCBNZBKLEL-MPRHSVQHSA-N
> <FORMULA>
C21H22O11
> <MOLECULAR_WEIGHT>
450.3928
> <EXACT_MASS>
450.116211546
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
42.85745817441533
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
0.79
> <JCHEM_LOGP>
1.0924585889999998
> <ALOGPS_LOGS>
-2.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.000676709656753
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.741338554809933
> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182875000423
> <JCHEM_POLAR_SURFACE_AREA>
186.37
> <JCHEM_REFRACTIVITY>
105.47849999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
astilbin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01639
> <GENERIC_NAME>
Astilbin
> <SYNONYMS>
(2S,3S)-Taxifolin 3-rhamnoside
$$$$