Mrv0541 05061308002D
25 29 0 0 0 0 999 V2000
0.6092 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3236 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 -1.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3236 -0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7766 1.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 -0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 -1.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3749 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1999 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 0.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 0.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9452 1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6546 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 -1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 -2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4329 1.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 1.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 0.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 -0.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4427 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
8 25 1 0 0 0 0
7 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013204
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3
> <INCHI_KEY>
RZCWUZMNOGOMNA-UHFFFAOYSA-N
> <FORMULA>
C20H32O5
> <MOLECULAR_WEIGHT>
352.4651
> <EXACT_MASS>
352.224974134
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
38.379508933228124
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,9,14-triol
> <ALOGPS_LOGP>
1.16
> <JCHEM_LOGP>
0.5170883549999993
> <ALOGPS_LOGS>
-2.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.219788505323283
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.543998273069095
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6144466206896877
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
91.7207
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.02e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,9,14-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013204
> <GENERIC_NAME>
Cinncassiol D1
$$$$