Mrv0541 02271201312D
33 36 0 0 1 0 999 V2000
1.4289 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.4000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.4290 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 -1.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -1.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -1.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -0.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -0.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 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
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
13 20 1 0 0 0 0
20 21 2 0 0 0 0
9 21 1 0 0 0 0
27 11 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
26 28 1 6 0 0 0
25 29 1 1 0 0 0
24 30 1 6 0 0 0
23 31 1 1 0 0 0
31 32 1 0 0 0 0
4 33 1 0 0 0 0
M CHG 1 21 1
M END
> <DATABASE_ID>
NP0339436
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1
> <INCHI_KEY>
CNTWHHYMFNSRNJ-OUUKCGNVSA-O
> <FORMULA>
C22H23O11
> <MOLECULAR_WEIGHT>
463.4114
> <EXACT_MASS>
463.124036578
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
45.22040027794251
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
0.62
> <JCHEM_LOGP>
0.41869999999999963
> <ALOGPS_LOGS>
-2.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.5846623608528665
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.399039990648554
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262
> <JCHEM_POLAR_SURFACE_AREA>
182.44
> <JCHEM_REFRACTIVITY>
120.73979999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.06e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$