Mrv0541 02241220132D
34 38 0 0 0 0 999 V2000
-2.5769 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5769 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 -2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 -2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 -0.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 -0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 -0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 -2.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2750 -3.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 -3.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 -3.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 1.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 -1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 1.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 2.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 2.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0656 2.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0656 1.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 3.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 2.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
4 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 5 1 0 0 0 0
9 11 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 10 1 0 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 12 1 0 0 0 0
5 18 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
7 22 1 0 0 0 0
9 23 1 0 0 0 0
13 24 1 0 0 0 0
11 25 1 0 0 0 0
17 26 1 0 0 0 0
26 27 1 0 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 26 1 0 0 0 0
26 32 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017536
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C)C1(C)CCCC(C)(C)O1
> <INCHI_IDENTIFIER>
InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3
> <INCHI_KEY>
QFJUYMMIBFBOJY-UHFFFAOYSA-N
> <FORMULA>
C30H52O4
> <MOLECULAR_WEIGHT>
476.7315
> <EXACT_MASS>
476.386560152
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
57.36291004853823
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,16-triol
> <ALOGPS_LOGP>
4.59
> <JCHEM_LOGP>
4.3193413766666655
> <ALOGPS_LOGS>
-5.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.839075522944732
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.348479967340573
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8389067957411624
> <JCHEM_POLAR_SURFACE_AREA>
69.92
> <JCHEM_REFRACTIVITY>
136.3044
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.12e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,16-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017536
> <GENERIC_NAME>
Panaxatriol
$$$$