Mrv0541 02271200292D
40 44 0 0 0 0 999 V2000
-3.2705 4.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6995 4.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8416 4.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 3.9482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1271 3.1232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8416 2.7107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2582 2.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3302 3.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8416 1.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8457 1.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 1.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5438 4.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 5.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5438 5.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 4.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 4.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 5.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 6.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 5.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 1.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 1.3159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8469 1.8993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6334 2.6962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8365 2.9097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2531 2.3263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5438 2.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 3.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 3.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6438 1.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4771 0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 0.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 4.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 4.1191 0.0000 C 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
2 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
5 11 1 0 0 0 0
11 10 1 0 0 0 0
11 12 1 6 0 0 0
9 13 1 6 0 0 0
13 12 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
9 18 1 1 0 0 0
20 18 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
10 33 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 1 0 0 0
31 34 1 1 0 0 0
30 35 1 1 0 0 0
29 36 1 6 0 0 0
28 37 1 6 0 0 0
37 38 1 0 0 0 0
22 39 1 0 0 0 0
39 40 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033605
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@@]12OC(C)([C@@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C1=C(O2)C=C(O)C=C1)C(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H32O13/c1-11(29)26(2)19-14-6-5-13(30)9-15(14)39-27(40-26,12-7-16(35-3)20(31)17(8-12)36-4)24(19)38-25-23(34)22(33)21(32)18(10-28)37-25/h5-9,18-19,21-25,28,30-34H,10H2,1-4H3/t18-,19+,21+,22-,23-,24-,25-,26?,27+/m0/s1
> <INCHI_KEY>
TZTLDJQDIIZKBG-KNUSJXFJSA-N
> <FORMULA>
C27H32O13
> <MOLECULAR_WEIGHT>
564.5352
> <EXACT_MASS>
564.18429111
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
55.27465677334612
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(1R,9R,12S)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-12-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-trien-11-yl]ethan-1-one
> <ALOGPS_LOGP>
1.34
> <JCHEM_LOGP>
0.710260953666666
> <ALOGPS_LOGS>
-2.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.62677865623152
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.016537956850117
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835703821486
> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999998
> <JCHEM_REFRACTIVITY>
133.73059999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,9R,12S)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-12-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-trien-11-yl]ethanone
> <JCHEM_VEBER_RULE>
0
$$$$