Mrv0541 05061306572D
30 33 0 0 0 0 999 V2000
-0.7676 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2802 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
6 5 2 0 0 0 0
10 1 2 0 0 0 0
10 2 1 0 0 0 0
10 7 1 0 0 0 0
11 3 2 0 0 0 0
11 4 1 0 0 0 0
12 5 1 0 0 0 0
12 8 2 0 0 0 0
13 6 1 0 0 0 0
14 8 1 0 0 0 0
14 13 2 0 0 0 0
15 7 2 0 0 0 0
16 9 1 0 0 0 0
17 13 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 9 1 0 0 0 0
23 11 1 0 0 0 0
24 17 2 0 0 0 0
25 18 1 0 0 0 0
26 19 1 0 0 0 0
27 20 1 0 0 0 0
28 12 1 0 0 0 0
28 21 1 0 0 0 0
29 14 1 0 0 0 0
29 15 1 0 0 0 0
30 16 1 0 0 0 0
30 21 1 0 0 0 0
M END
> <DATABASE_ID>
NP0047566
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OCC1OC(OC2=CC3=C(C=C2)C(=O)\C(O3)=C\C2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-12-5-6-13-14(8-12)29-15(17(13)24)7-10-1-3-11(23)4-2-10/h1-8,16,18-23,25-27H,9H2/b15-7-
> <INCHI_KEY>
GVRZCIYFKOQSQL-CHHVJCJISA-N
> <FORMULA>
C21H20O9
> <MOLECULAR_WEIGHT>
416.3781
> <EXACT_MASS>
416.110732238
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
41.832910559232054
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z)-2-[(4-hydroxyphenyl)methylidene]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one
> <ALOGPS_LOGP>
0.84
> <JCHEM_LOGP>
0.32707557966666706
> <ALOGPS_LOGS>
-2.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.200302982056941
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.820588071503483
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586
> <JCHEM_POLAR_SURFACE_AREA>
145.91
> <JCHEM_REFRACTIVITY>
103.15249999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[(4-hydroxyphenyl)methylidene]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-3-one
> <JCHEM_VEBER_RULE>
0
$$$$