Mrv0541 02241216002D          

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    1.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023277

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3

> <INCHI_KEY>
IKUQEFGEUOOPGY-UHFFFAOYSA-N

> <FORMULA>
C17H20O10

> <MOLECULAR_WEIGHT>
384.3347

> <EXACT_MASS>
384.10564686

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.355003778088786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dimethoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.1036163309999996

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1959949620177

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199885200112035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092366246238

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
88.60029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dimethoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Eleutheroside B1

> <CAS>
16845-16-2

> <SYNONYMS>
Calycanthoside

$$$$