Arisugacin H
Mrv1652309242002282D
38 42 0 0 0 0 999 V2000
0.8250 -4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -2.1435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4125 -2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 -1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5376 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5376 5.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 5.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 -0.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 -0.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4290 0.0000 O 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
2 4 1 0 0 0 0
5 4 1 6 0 0 0
5 6 1 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
22 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
16 34 1 6 0 0 0
15 35 1 1 0 0 0
9 36 1 6 0 0 0
8 37 1 1 0 0 0
7 38 1 6 0 0 0
10 5 1 0 0 0 0
16 8 1 0 0 0 0
20 15 1 0 0 0 0
24 18 1 0 0 0 0
31 26 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0005343
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=CC=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)[C@@H](C[C@H](O)[C@]34C)OC(C)=O)O2)C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C29H36O9/c1-16(30)36-23-14-22(31)27(5)28(33,25(23,2)3)12-11-26(4)29(27,34)15-19-21(38-26)13-20(37-24(19)32)17-7-9-18(35-6)10-8-17/h7-10,13,22-23,31,33-34H,11-12,14-15H2,1-6H3/t22-,23+,26+,27-,28+,29+/m0/s1
> <INCHI_KEY>
IEHWJHMZQDRWLL-SAQJKEKHSA-N
> <FORMULA>
C29H36O9
> <MOLECULAR_WEIGHT>
528.598
> <EXACT_MASS>
528.235932739
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
56.526661511249884
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5aR,7aR,9R,11S,11aS,11bS)-7a,11,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl acetate
> <ALOGPS_LOGP>
2.36
> <JCHEM_LOGP>
1.3965868973333322
> <ALOGPS_LOGS>
-4.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.88313966517163
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.98624836022482
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0422358717139755
> <JCHEM_POLAR_SURFACE_AREA>
131.75
> <JCHEM_REFRACTIVITY>
137.76910000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5aR,7aR,9R,11S,11aS,11bS)-7a,11,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-6,7,9,10,11,12-hexahydro-2,5-dioxatetraphen-9-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$