Mrv0541 05061305332D          

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    0.4869    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999    2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    3.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -1.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3833    1.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -1.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
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 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024884

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CCC3(C)OC4=C(C=C(C5CC(=O)C6=C(O)C=C(O)C=C6O5)C(O)=C4)C1C23

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O6/c1-24(2)14-4-5-25(3)23(14)22(24)13-8-12(15(27)9-19(13)31-25)18-10-17(29)21-16(28)6-11(26)7-20(21)30-18/h6-9,14,18,22-23,26-28H,4-5,10H2,1-3H3

> <INCHI_KEY>
IJVOVAHXZFALHZ-UHFFFAOYSA-N

> <FORMULA>
C25H26O6

> <MOLECULAR_WEIGHT>
422.4703

> <EXACT_MASS>
422.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.15945981426958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-{5-hydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.0²,⁷.0¹²,¹⁴]tetradeca-2(7),3,5-trien-4-yl}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.535624809

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.298934501104602

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.903909598698126

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8613247055664344

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
113.63169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kuwanon D

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kuwanon D

> <CAS>
67172-84-3

$$$$