(-)-Phaseollin
  Mrv2104 06072104322D          

 26 30  0  0  0  0            999 V2000
    2.7231   -0.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    2.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    1.0014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5584    0.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8329    0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064   -0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -2.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1419   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -1.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895   -2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    1.3313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    0.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  1  0  0  0
 15 22  1  6  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 20 24  2  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  6  0  0  0
  6 26  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001710

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12COC3=C(C=CC(O)=C3)[C@]1([H])OC1=C2C=CC2=C1C=CC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/s2

> <INCHI_KEY>
LWTDZKXXJRRKDG-FPOITTPVNA-N

> <FORMULA>
C20H18O4

> <MOLECULAR_WEIGHT>
322.36

> <EXACT_MASS>
322.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0037809511456156327

> <JCHEM_AVERAGE_POLARIZABILITY>
34.65919066005638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.5675180639999997

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.420753775266402

> <JCHEM_PKA_STRONGEST_BASIC>
-4.422821909752098

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
90.99130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$