Mrv0541 05061306412D
27 29 0 0 0 0 999 V2000
-0.0734 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1988 -0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 0.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
9 8 1 0 0 0 0
11 2 1 0 0 0 0
11 7 2 0 0 0 0
12 3 1 0 0 0 0
13 4 1 0 0 0 0
14 8 1 0 0 0 0
14 10 1 0 0 0 0
15 9 1 0 0 0 0
15 13 1 0 0 0 0
16 12 2 0 0 0 0
17 16 1 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
20 5 1 0 0 0 0
20 13 1 0 0 0 0
20 14 1 0 0 0 0
20 17 1 0 0 0 0
21 10 1 0 0 0 0
21 16 1 0 0 0 0
22 15 1 0 0 0 0
23 18 2 0 0 0 0
24 19 2 0 0 0 0
25 6 1 0 0 0 0
25 21 1 0 0 0 0
26 17 1 0 0 0 0
26 18 1 0 0 0 0
27 19 1 0 0 0 0
27 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010738
> <DATABASE_NAME>
foodb
> <SMILES>
COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7+
> <INCHI_KEY>
BMPRGPGLZWJNOP-YRNVUSSQSA-N
> <FORMULA>
C21H30O6
> <MOLECULAR_WEIGHT>
378.4593
> <EXACT_MASS>
378.204238692
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
40.65461626271549
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
2.88
> <JCHEM_LOGP>
3.7359931946666665
> <ALOGPS_LOGS>
-3.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.936706305222039
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8264846620958792
> <JCHEM_POLAR_SURFACE_AREA>
82.06
> <JCHEM_REFRACTIVITY>
100.26149999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.40e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010738
> <GENERIC_NAME>
Eremopetasitenin C1
$$$$