Mrv2104 06072104313D          

 30 33  0  0  0  0            999 V2000
    1.3064   -4.6620    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911    3.9779    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.9348    2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.0590   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -1.2287   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733    0.2230   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -1.3933   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    1.7752   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.4017    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.7547   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.5918    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -3.1850    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    0.7051   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -0.3136   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -0.8166   -1.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6096    1.2837   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -0.6583    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    2.0534   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    0.2563    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.4881   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2041   -0.1173   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2202   -1.0593   -0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5573   -2.6143    1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697    1.5771   -1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -0.8555    0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    3.1343    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.9790    1.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -0.0161   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.6115    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -2.4071   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 15 10  1  6  0  0  0
 10 28  1  0  0  0  0
 11 22  1  0  0  0  0
 11 29  1  0  0  0  0
 12 23  2  0  0  0  0
 12 30  1  0  0  0  0
 20 13  1  1  0  0  0
 21 14  1  6  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 30  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001691

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(=C1)[C@H]1OC[C@@]2(OC(C)=O)[C@@H]1CO[C@@H]2C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/s2

> <INCHI_KEY>
NATDFORNCKZPCI-JPCVSWGZNA-N

> <FORMULA>
C22H24O8

> <MOLECULAR_WEIGHT>
416.426

> <EXACT_MASS>
416.147117733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0036841745690747154

> <JCHEM_AVERAGE_POLARIZABILITY>
41.66500175130396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,4R,6aR)-1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.1688762666666657

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.210536917701788

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608473826521905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.819292475461211

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
105.13279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-acetoxypinoresinol

> <JCHEM_VEBER_RULE>
0

$$$$