Mrv0541 05061305302D          

 28 33  0  0  0  0            999 V2000
    6.3378    6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    5.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    6.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    3.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654    3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514    4.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    5.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    4.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    5.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    4.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    5.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    5.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    4.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    6.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    4.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    6.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    3.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    4.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    5.8218    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  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23  1  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  1  0  0  0  0
 25  7  1  0  0  0  0
 25 12  1  0  0  0  0
 26  8  1  0  0  0  0
 26 13  1  0  0  0  0
 27  8  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024789

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2OC=CC2=CC2=C1OC1COC3=CC4=C(OCO4)C=C3C1(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O8/c1-23-18-16-9(2-3-24-16)4-10-17(18)28-15-7-25-12-6-14-13(26-8-27-14)5-11(12)20(15,22)19(10)21/h2-6,15,22H,7-8H2,1H3

> <INCHI_KEY>
DDGYXSWHWAQNRQ-UHFFFAOYSA-N

> <FORMULA>
C20H14O8

> <MOLECULAR_WEIGHT>
382.3204

> <EXACT_MASS>
382.068867424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.27152327461511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁷,²¹]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.7520928796666668

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.011736795528346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.267333067252569

> <JCHEM_POLAR_SURFACE_AREA>
96.59000000000002

> <JCHEM_REFRACTIVITY>
92.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12a-hydroxypachyrrhizone

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-12a-Hydroxypachyrrhizone

> <CAS>
28768-44-7

$$$$