Mrv0541 02241223322D
33 37 0 0 0 0 999 V2000
0.1643 4.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 3.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 3.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0522 3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 4.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6565 4.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1643 3.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4922 2.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 1.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2313 2.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0522 1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 -4.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8209 -3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 -4.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 -4.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7235 -3.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -3.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -3.4899 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 0.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2462 -0.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6565 -1.6830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9844 -0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 -1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2313 -2.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 2 0 0 0 0
4 12 1 0 0 0 0
6 7 2 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
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
16 17 1 0 0 0 0
17 18 3 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 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 33 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
M END
> <DATABASE_ID>
FDB004114
> <DATABASE_NAME>
foodb
> <SMILES>
CC#CC1=CC=C(S1)C1=CC=C(S1)C(=O)CC1(O)C2CCC(=C)C3CCC(=C)C3C2OC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H26O4S2/c1-4-5-17-8-11-22(32-17)23-13-12-21(33-23)20(28)14-27(30)19-10-7-15(2)18-9-6-16(3)24(18)25(19)31-26(27)29/h8,11-13,18-19,24-25,30H,2-3,6-7,9-10,14H2,1H3
> <INCHI_KEY>
WKQBNYGTPIGLMV-UHFFFAOYSA-N
> <FORMULA>
C27H26O4S2
> <MOLECULAR_WEIGHT>
478.623
> <EXACT_MASS>
478.1272507
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
52.85412953832203
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-hydroxy-6,9-dimethylidene-3-(2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethyl)-dodecahydroazuleno[4,5-b]furan-2-one
> <ALOGPS_LOGP>
4.96
> <JCHEM_LOGP>
5.559963731333333
> <ALOGPS_LOGS>
-4.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.640441372676271
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.99010446981489
> <JCHEM_PKA_STRONGEST_BASIC>
-4.159365909377262
> <JCHEM_POLAR_SURFACE_AREA>
63.6
> <JCHEM_REFRACTIVITY>
126.71
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-6,9-dimethylidene-3-(2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethyl)-octahydroazuleno[4,5-b]furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004114
> <GENERIC_NAME>
Lappaphen A
$$$$