Mrv0541 05061310142D
31 34 0 0 0 0 999 V2000
-2.3272 -1.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8559 -3.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6613 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9390 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5796 -3.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 -1.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7559 -3.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0322 -3.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 -1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 -2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9548 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 -1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6743 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4883 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 -2.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3980 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 -2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4796 -2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2033 -2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4979 -1.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1086 -3.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 -2.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9453 -0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 6 2 0 0 0 0
15 3 1 0 0 0 0
15 4 1 0 0 0 0
15 7 2 0 0 0 0
16 8 1 0 0 0 0
16 10 2 0 0 0 0
17 9 1 0 0 0 0
18 10 1 0 0 0 0
19 13 1 0 0 0 0
19 18 1 0 0 0 0
20 11 2 0 0 0 0
20 17 1 0 0 0 0
21 12 2 0 0 0 0
21 16 1 0 0 0 0
22 12 1 0 0 0 0
22 18 2 0 0 0 0
23 11 1 0 0 0 0
24 23 2 0 0 0 0
25 17 2 0 0 0 0
25 24 1 0 0 0 0
26 19 1 0 0 0 0
26 24 1 0 0 0 0
27 20 1 0 0 0 0
28 25 1 0 0 0 0
29 5 1 0 0 0 0
29 21 1 0 0 0 0
30 13 1 0 0 0 0
30 23 1 0 0 0 0
31 22 1 0 0 0 0
31 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017334
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC2=C(C=C1CC=C(C)C)C1COC3=C(C1O2)C(O)=C(CC=C(C)C)C(O)=C3
> <INCHI_IDENTIFIER>
InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-11-20(27)17(9-7-15(3)4)25(28)24(23)26(19)31-22(18)12-21(16)29-5/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3
> <INCHI_KEY>
YCYLVHIWXLJVIC-UHFFFAOYSA-N
> <FORMULA>
C26H30O5
> <MOLECULAR_WEIGHT>
422.5134
> <EXACT_MASS>
422.20932407
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
48.5019252814098
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
14-methoxy-4,13-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-3,5-diol
> <ALOGPS_LOGP>
5.07
> <JCHEM_LOGP>
5.662792073333334
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.270109513911791
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.738185953179212
> <JCHEM_PKA_STRONGEST_BASIC>
-4.399971235092661
> <JCHEM_POLAR_SURFACE_AREA>
68.15
> <JCHEM_REFRACTIVITY>
123.52759999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.53e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
14-methoxy-4,13-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-3,5-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017334
> <GENERIC_NAME>
1-Methoxyficifolinol
$$$$