Mrv1652305152101292D
28 31 0 0 1 0 999 V2000
6.2026 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8753 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9558 -1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 -3.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6663 0.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0442 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 0.2588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5079 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 -1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1056 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3252 -0.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 -1.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1669 -1.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7889 -2.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2790 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6041 -0.3896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0001 -0.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1300 -1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 0.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1913 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 0.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3961 -1.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6306 -2.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 0.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 -1.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 0.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
7 6 2 0 0 0 0
8 2 1 1 0 0 0
9 6 1 0 0 0 0
10 9 1 0 0 0 0
11 10 2 0 0 0 0
12 11 1 0 0 0 0
13 7 1 0 0 0 0
13 11 1 0 0 0 0
14 10 1 0 0 0 0
15 12 2 0 0 0 0
16 14 2 0 0 0 0
16 15 1 0 0 0 0
17 3 1 0 0 0 0
17 4 1 0 0 0 0
17 8 1 0 0 0 0
18 12 1 0 0 0 0
19 17 1 0 0 0 0
19 18 1 0 0 0 0
20 9 2 0 0 0 0
21 13 2 0 0 0 0
22 14 1 0 0 0 0
18 23 1 1 0 0 0
19 24 1 1 0 0 0
25 5 1 0 0 0 0
25 16 1 0 0 0 0
26 8 1 0 0 0 0
26 18 1 0 0 0 0
27 15 1 0 0 0 0
27 19 1 0 0 0 0
8 28 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0006185
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C)O[C@]2(O)C3=C(O[C@]2(O)C1(C)C)C(OC)=C(O)C1=C3C(=O)C(C)=CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H20O8/c1-7-6-9(20)10-11(13(7)21)12-15(16(25-5)14(10)22)27-19(24)17(3,4)8(2)26-18(12,19)23/h6,8,22-24H,1-5H3/t8-,18-,19-/m1/s1
> <INCHI_KEY>
RFLUIIWXOBEDGV-QNTVGQKLSA-N
> <FORMULA>
C19H20O8
> <MOLECULAR_WEIGHT>
376.361
> <EXACT_MASS>
376.115817604
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
37.04027197693372
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(12R,14R,16R)-8,12,16-trihydroxy-9-methoxy-4,13,13,14-tetramethyl-11,15-dioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),4,8-tetraene-3,6-dione
> <ALOGPS_LOGP>
1.72
> <JCHEM_LOGP>
2.642063399333332
> <ALOGPS_LOGS>
-2.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.190837187307581
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.479068841475096
> <JCHEM_PKA_STRONGEST_BASIC>
-4.254955604850259
> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002
> <JCHEM_REFRACTIVITY>
93.3952
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.38e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(12R,14R,16R)-8,12,16-trihydroxy-9-methoxy-4,13,13,14-tetramethyl-11,15-dioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),4,8-tetraene-3,6-dione
> <JCHEM_VEBER_RULE>
0
$$$$