Mrv0541 02241223242D
58 64 0 0 1 0 999 V2000
-6.4302 -2.8875 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 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
-3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.1250 0.0000 C 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
-5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 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
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 O 0 3 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
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 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
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 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
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 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
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 -2.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 2 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
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 2 0 0 0 0
3 10 1 0 0 0 0
10 11 1 0 0 0 0
5 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
19 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
18 29 1 0 0 0 0
29 30 1 0 0 0 0
21 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
31 38 1 0 0 0 0
15 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
14 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
12 46 1 0 0 0 0
46 47 1 0 0 0 0
48 47 1 1 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 1 0 0 0
51 52 1 0 0 0 0
50 53 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
55 56 1 1 0 0 0
55 57 1 0 0 0 0
48 57 1 0 0 0 0
57 58 1 6 0 0 0
M CHG 1 13 1
M END
> <DATABASE_ID>
MMDBc0033674
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C(C)C3=C4CC(C(O)CC4=C(O)C=C3O)C3=CC(O)=C(O)C=C3)C(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C41H42O17/c1-15(33-20-9-18(16-4-5-22(43)26(47)6-16)23(44)10-19(20)24(45)12-27(33)48)34-28(49)13-25(46)21-11-31(56-41-38(53)37(52)36(51)32(14-42)57-41)39(58-40(21)34)17-7-29(54-2)35(50)30(8-17)55-3/h4-8,11-13,15,18,23,32,36-38,41-42,44,51-53H,9-10,14H2,1-3H3,(H6-,43,45,46,47,48,49,50)/p+1/t15?,18?,23?,32-,36-,37+,38-,41-/m1/s1
> <INCHI_KEY>
PDKUNOMSMBMTCT-BDXLLLNFSA-O
> <FORMULA>
C41H43O17
> <MOLECULAR_WEIGHT>
807.7699
> <EXACT_MASS>
807.25002495
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
79.51078364652325
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8-{1-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
3.03
> <JCHEM_LOGP>
2.9246
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.827875717654048
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.987881851785763
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9543069127019104
> <JCHEM_POLAR_SURFACE_AREA>
292.81999999999994
> <JCHEM_REFRACTIVITY>
213.1307
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-{1-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$