Mrv1533007131514022D          

 38 42  0  0  1  0            999 V2000
   -0.9390   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636   -0.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6109    0.3318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7873    0.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4163   -0.4522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8689   -1.1420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2582    0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819    1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926   -1.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -1.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    0.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583    1.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399   -0.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636    0.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -1.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17  8  1  1  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23  8  1  0  0  0  0
 18 24  1  6  0  0  0
 19 25  1  6  0  0  0
 20 26  1  6  0  0  0
 27  1  1  0  0  0  0
 27 10  1  0  0  0  0
 28  9  1  0  0  0  0
 28 15  1  0  0  0  0
 29 11  1  0  0  0  0
 22 29  1  1  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
 14 32  1  1  0  0  0
 17 33  1  6  0  0  0
 18 34  1  1  0  0  0
 19 35  1  6  0  0  0
 20 36  1  1  0  0  0
 21 37  1  1  0  0  0
 22 38  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB030082

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12COC3=C(C=CC(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)[C@]1([H])OC1=C2C=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1

> <INCHI_KEY>
PVEMGMOWXQUWRD-NJAOXFEXSA-N

> <FORMULA>
C22H24O9

> <MOLECULAR_WEIGHT>
432.425

> <EXACT_MASS>
432.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7437763056341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1R,10R)-14-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.2411553029999996

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090792974335

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140018647128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437225645

> <JCHEM_POLAR_SURFACE_AREA>
127.07000000000002

> <JCHEM_REFRACTIVITY>
105.20549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-medicocarpin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030082

> <GENERIC_NAME>
(-)-medicarpin-3-O-glucoside

$$$$