Mrv0541 02241223202D
39 43 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 2 0 0 0 0 0 0 0 0 0
-1.1271 3.1232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8416 2.7107 0.0000 C 0 0 1 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
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 1 0 0 0
9 13 1 1 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 6 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 6 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
M END
> <DATABASE_ID>
MMDBc0033604
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=C(O)C(O)=CC(=C1)[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/C26H30O13/c1-10(28)25(2)18-13-5-4-12(29)8-15(13)38-26(39-25,11-6-14(30)19(31)16(7-11)35-3)23(18)37-24-22(34)21(33)20(32)17(9-27)36-24/h4-8,17-18,20-24,27,29-34H,9H2,1-3H3/t17-,18-,20+,21-,22-,23+,24-,25?,26-/m0/s1
> <INCHI_KEY>
ALSDFAORYWHNNX-UFFWUXHJSA-N
> <FORMULA>
C26H30O13
> <MOLECULAR_WEIGHT>
550.5086
> <EXACT_MASS>
550.168641046
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
53.05686588200011
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(1S,9S,12R)-9-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-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>
1.18
> <JCHEM_LOGP>
0.5643668976666665
> <ALOGPS_LOGS>
-2.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.641540707664916
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.035571515253999
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835703821486
> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998
> <JCHEM_REFRACTIVITY>
129.24829999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.60e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,9S,12R)-9-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-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
$$$$