Mrv0541 05061307302D
25 28 0 0 0 0 999 V2000
6.3346 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6109 0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4163 -0.4522 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
5.5926 -0.4994 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
1.2608 -1.1491 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
1.1823 -2.7972 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
6.7873 0.2846 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
5.2216 -1.2363 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
1.9548 -1.5951 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
1.9156 -2.4191 0.0000 C 0 0 0 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
3.2033 -2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 -1.3777 0.0000 C 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
6.4979 -1.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2284 -0.7391 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
2.6872 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
7 4 2 0 0 0 0
8 6 2 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 3 2 0 0 0 0
12 4 1 0 0 0 0
12 9 2 0 0 0 0
13 5 1 0 0 0 0
14 6 1 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
16 13 2 0 0 0 0
17 9 1 0 0 0 0
17 15 2 0 0 0 0
18 13 1 0 0 0 0
18 14 2 0 0 0 0
19 14 1 0 0 0 0
20 10 1 0 0 0 0
20 15 1 0 0 0 0
20 19 1 0 0 0 0
21 12 1 0 0 0 0
22 16 1 0 0 0 0
23 20 1 0 0 0 0
24 10 1 0 0 0 0
24 18 1 0 0 0 0
25 17 1 0 0 0 0
25 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012264
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C2OC2=C1C=CC(O)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3
> <INCHI_KEY>
NLHMQOCIFRDSNU-UHFFFAOYSA-N
> <FORMULA>
C20H20O5
> <MOLECULAR_WEIGHT>
340.3698
> <EXACT_MASS>
340.13107375
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
36.1491760296235
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol
> <ALOGPS_LOGP>
2.80
> <JCHEM_LOGP>
3.4367159576666664
> <ALOGPS_LOGS>
-3.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.616665360439336
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.99685647918613
> <JCHEM_PKA_STRONGEST_BASIC>
-4.0938911896438315
> <JCHEM_POLAR_SURFACE_AREA>
79.15
> <JCHEM_REFRACTIVITY>
93.9095
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012264
> <GENERIC_NAME>
Glyceollidin I
$$$$