HMY
Mrv0541 02241213432D
32 34 0 0 0 0 999 V2000
1.4683 -1.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8233 -1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1783 -1.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6260 -1.9072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6260 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0754 -1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1812 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8957 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8957 -1.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 0.7716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8957 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1812 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8233 1.1024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9462 1.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1783 1.6167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6260 1.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 1.6167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7883 2.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0754 1.1024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7204 1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 0.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1695 -2.2713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 1.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1346 2.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 2.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0754 1.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
4 28 1 6 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 0 0 0 0
22 31 1 6 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
24 32 1 6 0 0 0
26 27 2 0 0 0 0
M END
> <DATABASE_ID>
DB07905
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@@]12C[C@]([H])(O)[C@]([H])(O)C(=O)\C=C/C[C@]([H])(C)OC(=O)C3=C(O)C=C(OC)C=C3[C@@]1([H])O2
> <INCHI_IDENTIFIER>
InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1
> <INCHI_KEY>
InChIKey=SSNQAUBBJYCSMY-KNTMUCJRSA-N
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
37.571569498935574
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_EXACT_MASS>
378.13146768
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C19H22O8
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,4R,6S,7S,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(19),9,15,17-tetraene-8,14-dione
> <ALOGPS_LOGP>
0.95
> <JCHEM_LOGP>
1.6343301726666666
> <ALOGPS_LOGS>
-2.31
> <JCHEM_MASS>
378.3732
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.425224435229335
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.474741354591869
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2662629454875995
> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000002
> <JCHEM_REFRACTIVITY>
94.97549999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.86e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,6S,7S,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(19),9,15,17-tetraene-8,14-dione
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB07905
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
(1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione
$$$$