Mrv0541 02241212482D          

 32 36  0  0  0  0            999 V2000
    3.0318    1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -0.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    2.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    1.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    2.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    0.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 11 14  2  0  0  0  0
 14 17  1  0  0  0  0
 21 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  1 26  2  0  0  0  0
  7 27  1  0  0  0  0
 16 28  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3752

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC2=C(CC3(O)C(CCC4(O)CC=CC(=O)C34)O2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O8/c1-29-16-6-5-13(10-19(16)30-2)17-11-18-14(22(26)32-17)12-24(28)20(31-18)7-9-23(27)8-3-4-15(25)21(23)24/h3-6,10-11,20-21,27-28H,7-9,12H2,1-2H3

> <INCHI_KEY>
PNHIMPBISRQKHV-UHFFFAOYSA-N

> <FORMULA>
C24H24O8

> <MOLECULAR_WEIGHT>
440.4426

> <EXACT_MASS>
440.147117744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.792505582360526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dimethoxyphenyl)-7a,11b-dihydroxy-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.0831818430000006

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.679734529244932

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.679877115267272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1537374514453296

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
115.87099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dimethoxyphenyl)-7a,11b-dihydroxy-5a,6,7,8,11a,12-hexahydro-2,5-dioxatetraphene-1,11-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3752

> <NAME>
Arisugacin A

> <CAS>
167114-89-8

> <SYNONYMS>
(4aR,6aR,12aS,12bS)-9-(3,4-Dimethoxyphenyl)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione; 9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,5H-7,10-dioxa-benzo[a]anthracene-1,11-dione

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$