Mrv0541 02241215292D
46 51 0 0 0 0 999 V2000
-0.3972 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3972 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3986 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3986 2.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 2.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 2.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2559 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9706 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 -2.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -2.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5932 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4000 -0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6853 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4000 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6853 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 0.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9418 1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7287 2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3541 2.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1251 0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 2.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3078 1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 0.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
3 4 2 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
5 6 2 0 0 0 0
5 14 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
11 12 1 0 0 0 0
11 29 2 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 30 2 0 0 0 0
18 35 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 32 2 0 0 0 0
31 39 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
M END
> <DATABASE_ID>
FDB012358
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCCC1(C)OC2=C(C=C1)C(O)=C1C(=O)C3=CC4CC5C(C)(C)OC(C\C=C(\C)C(O)=O)(C4=O)C35OC1=C2CC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-
> <INCHI_KEY>
GEZHEQNLKAOMCA-XKZIYDEJSA-N
> <FORMULA>
C38H44O8
> <MOLECULAR_WEIGHT>
628.7512
> <EXACT_MASS>
628.303618384
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
68.09938568736706
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid
> <ALOGPS_LOGP>
5.57
> <JCHEM_LOGP>
7.783757148666668
> <ALOGPS_LOGS>
-5.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.776651867350122
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.756826432766361
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9992999746434004
> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001
> <JCHEM_REFRACTIVITY>
179.16160000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.12e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012358
> <GENERIC_NAME>
Gambogic acid
$$$$