Paradisin C
  Mrv1572001071617272D          

 53 59  0  0  0  0            999 V2000
    5.5666   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -3.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -2.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804   -3.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -0.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -0.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    2.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 34 35  2  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 40  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019861

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O11/c1-25(7-10-35(43)40(3,4)45)14-19-49-39-28-13-18-42(51-34(28)24-32-30(39)17-22-47-32)52-36(41(5,6)53-42)11-8-26(2)15-20-48-38-27-9-12-37(44)50-33(27)23-31-29(38)16-21-46-31/h9,12-18,21-24,35-36,43,45H,7-8,10-11,19-20H2,1-6H3/b25-14+,26-15+

> <INCHI_KEY>
XJFYVHQSQCXVIW-LVSXPEEVSA-N

> <FORMULA>
C42H46O11

> <MOLECULAR_WEIGHT>
726.819

> <EXACT_MASS>
726.304012301

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
80.27941008052535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
7.301451257

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.321397485048589

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.842452032303402

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5145273014059124

> <JCHEM_POLAR_SURFACE_AREA>
139.19000000000003

> <JCHEM_REFRACTIVITY>
200.44790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019861

> <GENERIC_NAME>
Paradisin C

$$$$