Mrv0541 02241215212D          

 30 33  0  0  0  0            999 V2000
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   -1.7860    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0724    0.7287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0724   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2159    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031095

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C[C@H](O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)30-16-7-12(23)6-15-17(16)13(24)8-14(29-15)10-2-4-11(22)5-3-10/h2-7,9,14,18-23,25-27H,8H2,1H3/t9-,14-,18-,19+,20+,21-/m0/s1

> <INCHI_KEY>
OVWZFLKQVPSRDZ-DUJSBPBCSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.59663537661518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.9639499236666664

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.48028276500753

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.802501014547943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200363306628

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
101.8905

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Naringenin 5-rhamnoside

> <CAS>
83697-42-1

$$$$