Mrv0541 05061306542D
27 30 0 0 0 0 999 V2000
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
11 6 1 0 0 0 0
11 8 2 0 0 0 0
12 9 2 0 0 0 0
13 10 2 0 0 0 0
13 12 1 0 0 0 0
14 9 1 0 0 0 0
15 10 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
18 12 1 0 0 0 0
18 17 2 0 0 0 0
19 17 1 0 0 0 0
20 13 1 0 0 0 0
20 19 2 0 0 0 0
21 16 2 0 0 0 0
21 18 1 0 0 0 0
22 1 1 0 0 0 0
22 7 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 2 1 0 0 0 0
24 14 1 0 0 0 0
25 3 1 0 0 0 0
25 15 1 0 0 0 0
26 4 1 0 0 0 0
26 16 1 0 0 0 0
27 5 1 0 0 0 0
27 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0033084
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C(OC)C=C2C(=C1)C(O)=C1N(C)CCC3=CC(OC)=C(OC)C2=C13
> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,23H,6-7H2,1-5H3
> <INCHI_KEY>
XTYGTYHSWAJTPX-UHFFFAOYSA-N
> <FORMULA>
C21H23NO5
> <MOLECULAR_WEIGHT>
369.411
> <EXACT_MASS>
369.157622851
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
40.099656040386606
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-ol
> <ALOGPS_LOGP>
3.76
> <JCHEM_LOGP>
3.1658813099999996
> <ALOGPS_LOGS>
-3.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.634905815160277
> <JCHEM_PKA_STRONGEST_BASIC>
3.6404233184616532
> <JCHEM_POLAR_SURFACE_AREA>
60.390000000000015
> <JCHEM_REFRACTIVITY>
104.53029999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.95e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-ol
> <JCHEM_VEBER_RULE>
0
$$$$