Mrv1652306031609372D
22 25 0 0 0 0 999 V2000
2.0307 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7951 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5607 -0.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 1.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
8 7 1 0 0 0 0
11 3 1 0 0 0 0
11 9 2 0 0 0 0
12 4 2 0 0 0 0
12 9 1 0 0 0 0
13 6 2 0 0 0 0
13 11 1 0 0 0 0
14 7 1 0 0 0 0
14 13 1 0 0 0 0
15 5 1 0 0 0 0
15 14 1 0 0 0 0
16 10 1 0 0 0 0
16 15 1 0 0 0 0
17 10 1 0 0 0 0
18 17 1 0 0 0 0
19 1 1 0 0 0 0
19 8 1 0 0 0 0
19 16 1 0 0 0 0
19 18 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
22 2 1 0 0 0 0
22 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0251855
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=C2C3CCC4(C)C(O)C(O)CC4C3CCC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3
> <INCHI_KEY>
UHQGCIIQUZBJAE-UHFFFAOYSA-N
> <FORMULA>
C19H26O3
> <MOLECULAR_WEIGHT>
302.414
> <EXACT_MASS>
302.188194697
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
34.947898171850696
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-13,14-diol
> <ALOGPS_LOGP>
2.85
> <JCHEM_LOGP>
2.816491777333334
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.159245141399648
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623882653380488
> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
85.74849999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-13,14-diol
> <JCHEM_VEBER_RULE>
0
$$$$