Mrv1572004191601552D          

 51 54  0  0  1  0            999 V2000
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    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM006863

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)O[C@@]([H])(O[C@]2([H])[C@@]([H])(OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)O[C@@]([H])(CO)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1

> <INCHI_KEY>
CWBZAESOUBENAP-IKACCGSXSA-N

> <FORMULA>
C27H34O14

> <MOLECULAR_WEIGHT>
582.555

> <EXACT_MASS>
582.194855775

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.01776664206543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.9035467603333338

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.498582931442696

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.74904465046645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
136.72129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
NARINGIN DIHYDROCHALCONE

> <CAS>
18916-17-1

> <SYNONYMS>
3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl 2-O-(6-deoxy-α-Dmannopyranosyl)-β-D-gulopyranoside

$$$$