Mrv0541 05061305222D          

 35 40  0  0  0  0            999 V2000
    3.9715   -4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -2.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    3.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    4.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    3.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -4.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    4.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    3.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    0.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    1.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  4  1  0  0  0  0
 16 14  2  0  0  0  0
 17  6  2  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 10  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 24  2  0  0  0  0
 32 25  1  0  0  0  0
 33  1  1  0  0  0  0
 33 16  1  0  0  0  0
 34  8  1  0  0  0  0
 34 25  1  0  0  0  0
 35 17  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024591

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1OC2=CC(O)=CC(O)=C2C(=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-6,11-13,18,20,22-23,26-28,30,32H,7-8H2,1H3

> <INCHI_KEY>
RYFSLTQGWPBSRH-UHFFFAOYSA-N

> <FORMULA>
C25H24O10

> <MOLECULAR_WEIGHT>
484.4521

> <EXACT_MASS>
484.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.93437263515083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-oxatricyclo[4.3.1.0³,⁷]decan-2-one

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.1050133250000007

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.66241575359809

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.816637723523685

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8776683247044046

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
118.73249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-oxatricyclo[4.3.1.0³,⁷]decan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Silidianin

> <CAS>
29782-68-1

$$$$