Mrv1652304282207082D
38 41 0 0 1 0 999 V2000
-5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 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
-5.7158 -1.6500 0.0000 C 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
-5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2868 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 O 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 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -2.4750 0.0000 C 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
-4.2868 -1.6500 0.0000 O 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
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
8 13 1 0 0 0 0
12 14 1 6 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
11 21 1 1 0 0 0
10 22 1 6 0 0 0
9 23 1 1 0 0 0
5 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
4 27 1 0 0 0 0
27 28 2 0 0 0 0
25 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
29 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
3 37 1 0 0 0 0
1 38 1 0 0 0 0
M END
> <DATABASE_ID>
NP0060001
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCOC(=O)[C@H]1O[C@@H](OC2=C3OC(=CC(=O)C3=C(O)C=C2O)C2=CC=C(OC)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O12/c1-3-4-9-35-25(33)24-20(31)19(30)21(32)26(38-24)37-22-16(29)10-14(27)18-15(28)11-17(36-23(18)22)12-5-7-13(34-2)8-6-12/h5-8,10-11,19-21,24,26-27,29-32H,3-4,9H2,1-2H3/t19-,20-,21+,24-,26+/m0/s1
> <INCHI_KEY>
NSUHKBNUFZSKRR-BXXVLEOKSA-N
> <FORMULA>
C26H28O12
> <MOLECULAR_WEIGHT>
532.498
> <EXACT_MASS>
532.158076342
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
53.28978312250037
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
butyl (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
> <ALOGPS_LOGP>
2.21
> <JCHEM_LOGP>
2.0710173833333316
> <ALOGPS_LOGS>
-2.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.596500432870672
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.963529933289998
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868337379752667
> <JCHEM_POLAR_SURFACE_AREA>
181.44
> <JCHEM_REFRACTIVITY>
130.0316
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
butyl (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$