Mrv0541 05061309202D
26 30 0 0 0 0 999 V2000
0.8881 2.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2566 3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 1.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8519 2.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6874 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2212 2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6756 2.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5979 0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7635 1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7741 0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 0.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0805 -0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5320 1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 2.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7947 0.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 -0.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8209 -0.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 2.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6837 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
9 2 1 0 0 0 0
9 8 2 0 0 0 0
10 4 1 0 0 0 0
10 5 1 0 0 0 0
11 4 1 0 0 0 0
12 5 1 0 0 0 0
13 6 1 0 0 0 0
13 9 1 0 0 0 0
14 7 1 0 0 0 0
15 11 1 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
16 11 1 0 0 0 0
18 1 1 0 0 0 0
18 6 1 0 0 0 0
18 12 1 0 0 0 0
19 7 1 0 0 0 0
19 17 1 0 0 0 0
19 18 1 0 0 0 0
20 10 1 0 0 0 0
21 16 2 0 0 0 0
22 16 1 0 0 0 0
23 17 2 0 0 0 0
24 3 1 0 0 0 0
24 8 1 0 0 0 0
25 14 1 0 0 0 0
25 17 1 0 0 0 0
26 13 1 0 0 0 0
26 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015720
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CC(OC11CC(OC1=O)C1C(CC(O)CC21)C(O)=O)C1=COC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-18-6-13(9-2-3-24-8-9)26-19(18)7-14(25-17(19)23)15-11(16(21)22)4-10(20)5-12(15)18/h2-3,8,10-15,20H,4-7H2,1H3,(H,21,22)
> <INCHI_KEY>
UYALWPKCIMKALF-UHFFFAOYSA-N
> <FORMULA>
C19H22O7
> <MOLECULAR_WEIGHT>
362.3738
> <EXACT_MASS>
362.136553058
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
36.32892363988794
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylic acid
> <ALOGPS_LOGP>
1.02
> <JCHEM_LOGP>
0.9422648529999996
> <ALOGPS_LOGS>
-2.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.249404924361162
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.331687112676829
> <JCHEM_PKA_STRONGEST_BASIC>
-2.702466396861263
> <JCHEM_POLAR_SURFACE_AREA>
106.2
> <JCHEM_REFRACTIVITY>
86.54849999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.73e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015720
> <GENERIC_NAME>
Diosbulbin C
$$$$