Mrv2104 06072104322D          

 27 29  0  0  1  0            999 V2000
   -1.7497    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    0.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341   -1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -2.0372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3737   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -2.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.5523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1911   -0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    2.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    2.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
  8 27  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001730

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(C[C@H]2COC(=O)[C@]2(O)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1

> <INCHI_KEY>
ZITBJWXLODLDRH-XOBRGWDASA-N

> <FORMULA>
C20H22O7

> <MOLECULAR_WEIGHT>
374.389

> <EXACT_MASS>
374.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003427586518404003

> <JCHEM_AVERAGE_POLARIZABILITY>
38.15005933716819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.430006655000001

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.240121512850894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.641583479050139

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1112111780119625

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
97.08960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nortrachelogenin

> <JCHEM_VEBER_RULE>
0

$$$$