Mrv0541 05061310392D
21 23 0 0 0 0 999 V2000
0.7954 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3954 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9829 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
10 4 1 0 0 0 0
10 7 2 0 0 0 0
11 5 1 0 0 0 0
11 6 2 0 0 0 0
12 6 1 0 0 0 0
12 8 2 0 0 0 0
13 9 2 0 0 0 0
13 10 1 0 0 0 0
14 9 1 0 0 0 0
15 7 1 0 0 0 0
15 14 2 0 0 0 0
16 8 1 0 0 0 0
17 11 1 0 0 0 0
17 13 1 0 0 0 0
17 16 2 0 0 0 0
18 14 1 0 0 0 0
19 1 1 0 0 0 0
19 12 1 0 0 0 0
20 2 1 0 0 0 0
20 15 1 0 0 0 0
21 3 1 0 0 0 0
21 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018197
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(OC)=C2C(C=CC3=CC(OC)=C(O)C=C23)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3
> <INCHI_KEY>
KGYHMWVRKYFQQR-UHFFFAOYSA-N
> <FORMULA>
C17H16O4
> <MOLECULAR_WEIGHT>
284.3065
> <EXACT_MASS>
284.104859
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
30.33243023177865
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,5,7-trimethoxyphenanthren-3-ol
> <ALOGPS_LOGP>
3.32
> <JCHEM_LOGP>
3.1756202106666667
> <ALOGPS_LOGS>
-4.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.682222018133464
> <JCHEM_PKA_STRONGEST_BASIC>
-4.388450771073492
> <JCHEM_POLAR_SURFACE_AREA>
47.92
> <JCHEM_REFRACTIVITY>
80.3289
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
batatasin I
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018197
> <GENERIC_NAME>
Batatasin I
$$$$