Mrv0541 02241221502D
40 43 0 0 0 0 999 V2000
2.0367 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4715 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2920 -4.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 -2.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8372 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 -2.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3288 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 -0.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 1.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 0.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3053 0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7903 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6879 -0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 -0.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1015 1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8547 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 1.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2524 0.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0262 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
9 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
7 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
24 27 2 0 0 0 0
19 27 1 0 0 0 0
16 28 1 0 0 0 0
28 29 1 0 0 0 0
5 30 1 0 0 0 0
2 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
37 40 2 0 0 0 0
32 40 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001450
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(CC2C(CC3=CC(OC)=C(O)C(=C3)C(CO)C(O)C3=CC=C(O)C(OC)=C3)COC2=O)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3
> <INCHI_KEY>
BWOAMGHNXHLWMX-UHFFFAOYSA-N
> <FORMULA>
C30H34O10
> <MOLECULAR_WEIGHT>
554.585
> <EXACT_MASS>
554.215197308
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
57.90617233181585
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
> <ALOGPS_LOGP>
2.80
> <JCHEM_LOGP>
3.1059484853333332
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.001339491132203
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.513314052026388
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7104756162002
> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001
> <JCHEM_REFRACTIVITY>
146.2337
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.83e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001450
> <GENERIC_NAME>
Lappaol C
$$$$