Glepidotin B
  Mrv2104 06072104322D          

 25 27  0  0  1  0            999 V2000
    5.0984    0.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274   -1.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -2.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    0.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129   -1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -1.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -1.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274    0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564    0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  7  2  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001765

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC1=C2OC(C(O)C(=O)C2=C(O)C=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3

> <INCHI_KEY>
ATJOIGKHVRPLSM-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.20844172631581676

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67669840156064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
4.152081910666667

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.340446033281296

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.590153768004449

> <JCHEM_PKA_STRONGEST_BASIC>
-4.044057821982277

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
94.88990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$