Mrv0541 05061306412D
33 35 0 0 0 0 999 V2000
1.3556 5.6479 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
-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
7.7858 1.9354 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
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
5.6424 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3569 1.9354 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
4.9279 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
4.9279 1.1104 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
4.2135 2.3479 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
7.0714 2.3479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
10 9 1 0 0 0 0
12 11 2 0 0 0 0
14 2 1 0 0 0 0
14 8 2 0 0 0 0
15 3 1 0 0 0 0
16 4 1 0 0 0 0
17 9 1 0 0 0 0
17 13 1 0 0 0 0
18 10 1 0 0 0 0
18 16 1 0 0 0 0
19 11 1 0 0 0 0
20 15 2 0 0 0 0
21 20 1 0 0 0 0
22 14 1 0 0 0 0
23 15 1 0 0 0 0
24 5 1 0 0 0 0
24 16 1 0 0 0 0
24 17 1 0 0 0 0
24 21 1 0 0 0 0
25 13 1 0 0 0 0
25 20 1 0 0 0 0
26 19 2 0 0 0 0
27 22 2 0 0 0 0
28 23 2 0 0 0 0
29 6 1 0 0 0 0
29 25 1 0 0 0 0
30 18 1 0 0 0 0
30 19 1 0 0 0 0
31 21 1 0 0 0 0
31 22 1 0 0 0 0
32 23 1 0 0 0 0
32 25 1 0 0 0 0
33 7 1 0 0 0 0
33 12 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010739
> <DATABASE_NAME>
foodb
> <SMILES>
COC12CC3CCC(OC(=O)\C=C\SC)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11+,14-8+
> <INCHI_KEY>
WAJCGTCCWFRXDF-ITPIBKHASA-N
> <FORMULA>
C25H34O7S
> <MOLECULAR_WEIGHT>
478.598
> <EXACT_MASS>
478.202524132
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
51.194254846129276
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9a-methoxy-3,4a,5-trimethyl-6-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-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>
3.86
> <JCHEM_LOGP>
5.400151074333332
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.338358621268687
> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001
> <JCHEM_REFRACTIVITY>
126.90979999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.64e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9a-methoxy-3,4a,5-trimethyl-6-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-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>
FDB010739
> <GENERIC_NAME>
Eremopetasitenin C2
$$$$