Mrv0541 02241218222D          

 31 34  0  0  0  0            999 V2000
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    2.5002   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031022

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3

> <INCHI_KEY>
VQUPQWGKORWZII-UHFFFAOYSA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.3934

> <EXACT_MASS>
434.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.78550974371064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.3960239106666659

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.441876459906222

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.804241945445436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182875000423

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
103.4976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
engeletin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aromadendrin 3-rhamnoside

> <CAS>
572-31-6

$$$$