Mrv0541 05061311282D
32 35 0 0 0 0 999 V2000
0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2795 -3.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5766 -1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0864 -3.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3835 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1634 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0245 -2.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6385 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3565 -1.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1015 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2946 -0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7425 -1.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9975 -2.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 1.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7155 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 -1.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6536 -0.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0396 -0.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9356 -1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 -0.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4454 -2.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8044 -2.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
6 3 1 0 0 0 0
7 4 2 0 0 0 0
8 5 2 0 0 0 0
10 1 1 0 0 0 0
11 9 1 0 0 0 0
14 3 2 0 0 0 0
14 4 1 0 0 0 0
14 5 1 0 0 0 0
15 9 1 0 0 0 0
15 13 1 0 0 0 0
16 6 2 0 0 0 0
16 7 1 0 0 0 0
17 2 1 0 0 0 0
17 15 1 0 0 0 0
18 12 1 0 0 0 0
19 8 1 0 0 0 0
20 18 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
24 11 1 0 0 0 0
24 17 1 0 0 0 0
25 12 1 0 0 0 0
26 19 2 0 0 0 0
27 20 1 0 0 0 0
28 21 1 0 0 0 0
29 22 1 0 0 0 0
30 13 1 0 0 0 0
30 19 1 0 0 0 0
31 16 1 0 0 0 0
31 23 1 0 0 0 0
32 18 1 0 0 0 0
32 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019561
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC=C(\C=C\C(=O)OCC3CCN4CCCC34)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+
> <INCHI_KEY>
VRWXOVDCMDXQDO-VMPITWQZSA-N
> <FORMULA>
C23H31NO8
> <MOLECULAR_WEIGHT>
449.4941
> <EXACT_MASS>
449.204966973
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
47.70395913380362
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
hexahydro-1H-pyrrolizin-1-ylmethyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate
> <ALOGPS_LOGP>
0.67
> <JCHEM_LOGP>
0.49363970866666607
> <ALOGPS_LOGS>
-2.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.19653606078963
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204333678600653
> <JCHEM_PKA_STRONGEST_BASIC>
10.228884654244188
> <JCHEM_POLAR_SURFACE_AREA>
128.92000000000002
> <JCHEM_REFRACTIVITY>
114.73479999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.86e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
hexahydro-1H-pyrrolizin-1-ylmethyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019561
> <GENERIC_NAME>
Thesinine 4'-O-glucoside
$$$$