Mrv0541 05061309302D          

 30 33  0  0  0  0            999 V2000
    8.7989    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    1.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  2  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 16  1  0  0  0  0
 29 22  1  0  0  0  0
 30 15  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030624

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C2=C(OC(C)(C)C(O)C2)C=C3O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3

> <INCHI_KEY>
VPNBQMUAQMFCCW-UHFFFAOYSA-N

> <FORMULA>
C23H24O7

> <MOLECULAR_WEIGHT>
412.4325

> <EXACT_MASS>
412.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.18702241675633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.3765452463333325

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.231068133917626

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.336747871715093

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3390264587720626

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
111.79409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,10-dioxatetraphen-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Garcimangosone C

$$$$