Mrv0541 02241221392D
27 29 0 0 1 0 999 V2000
1.2665 -0.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1624 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7064 -1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9614 -2.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7684 -2.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2585 -1.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0654 -1.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 -0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.7224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -2.5070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 -2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -5.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4257 -5.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6052 -5.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -2.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 6 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
6 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
4 12 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
15 16 1 0 0 0 0
2 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
22 25 2 0 0 0 0
17 25 1 0 0 0 0
13 26 1 6 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001448
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC=C1O)[C@H]1OC[C@](O)(CC2=CC(OC)=C(O)C=C2)[C@@H]1CO
> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m1/s1
> <INCHI_KEY>
BVHIKUCXNBQDEM-JSNMRZPZSA-N
> <FORMULA>
C20H24O7
> <MOLECULAR_WEIGHT>
376.4004
> <EXACT_MASS>
376.152203122
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
39.2290193016116
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
> <ALOGPS_LOGP>
1.45
> <JCHEM_LOGP>
1.4850434310000002
> <ALOGPS_LOGS>
-3.57
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.34598115809029
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712118497707058
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6753338846636074
> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001
> <JCHEM_REFRACTIVITY>
98.28389999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.00e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001448
> <GENERIC_NAME>
(-)-Olivil
$$$$