Mrv0541 05061312022D          

 32 36  0  0  0  0            999 V2000
    4.8722   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -4.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -2.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    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  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
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 16  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
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 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020472

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC1=C(O)C2=C3C(CC4=C2OC2=CC(O)=CC(O)=C2C4=O)C(C)(C)OC3=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O7/c1-10(2)5-6-12-20(28)19-17-14(25(3,4)32-24(17)22(12)30)9-13-21(29)18-15(27)7-11(26)8-16(18)31-23(13)19/h5,7-8,14,26-28,30H,6,9H2,1-4H3

> <INCHI_KEY>
WQIPFMCXBWXUAV-UHFFFAOYSA-N

> <FORMULA>
C25H24O7

> <MOLECULAR_WEIGHT>
436.4539

> <EXACT_MASS>
436.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.88248380452907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.563288493

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.100384745812826

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.193168152160602

> <JCHEM_PKA_STRONGEST_BASIC>
13.934101808746126

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
120.39289999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020472

> <GENERIC_NAME>
Artonin J

$$$$