Mrv0541 05061305262D
37 41 0 0 0 0 999 V2000
1.5434 4.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 4.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1407 2.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4054 3.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 3.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9398 2.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9213 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 -0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0234 1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3361 4.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 2.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 1.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1471 0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 1.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3177 2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8253 3.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0142 2.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 -0.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 -0.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0326 0.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 2.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 2 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 7 2 0 0 0 0
15 3 1 0 0 0 0
15 4 1 0 0 0 0
15 11 2 0 0 0 0
16 9 1 0 0 0 0
17 8 1 0 0 0 0
18 12 1 0 0 0 0
19 12 2 0 0 0 0
20 13 2 0 0 0 0
20 19 1 0 0 0 0
21 13 1 0 0 0 0
21 18 2 0 0 0 0
22 11 1 0 0 0 0
23 22 1 0 0 0 0
25 16 2 0 0 0 0
25 24 1 0 0 0 0
26 23 1 0 0 0 0
26 24 1 0 0 0 0
27 16 1 0 0 0 0
27 17 2 0 0 0 0
28 17 1 0 0 0 0
28 24 2 0 0 0 0
29 18 1 0 0 0 0
29 23 2 0 0 0 0
30 5 1 0 0 0 0
30 6 1 0 0 0 0
30 10 1 0 0 0 0
31 19 1 0 0 0 0
32 20 1 0 0 0 0
33 25 1 0 0 0 0
34 26 2 0 0 0 0
35 21 1 0 0 0 0
35 22 1 0 0 0 0
36 28 1 0 0 0 0
36 29 1 0 0 0 0
37 27 1 0 0 0 0
37 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002604
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(C(OC3=C1C=C(O)C(O)=C3)C=C(C)C)C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3
> <INCHI_KEY>
ZZPIXEJZTXAVCX-UHFFFAOYSA-N
> <FORMULA>
C30H30O7
> <MOLECULAR_WEIGHT>
502.555
> <EXACT_MASS>
502.199153314
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
55.475746013568425
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
> <ALOGPS_LOGP>
5.18
> <JCHEM_LOGP>
6.232577830333334
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.902958907052914
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.226891882982681
> <JCHEM_PKA_STRONGEST_BASIC>
-4.572761241534584
> <JCHEM_POLAR_SURFACE_AREA>
105.45
> <JCHEM_REFRACTIVITY>
144.6722
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.62e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cycloheterophyllin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002604
> <GENERIC_NAME>
Cycloheterophyllin
$$$$