Mrv0541 05061305152D
37 42 0 0 0 0 999 V2000
-2.1434 -0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 4.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3962 3.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 2.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 3.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 3.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 3.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 3.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0363 0.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4050 1.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 -0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 2.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 2.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0179 0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5581 2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4234 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 1.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4326 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 2.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6032 3.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9360 3.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0087 -0.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0363 3.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6216 -0.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 0.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 2.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 2.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 7 2 0 0 0 0
10 8 2 0 0 0 0
13 1 2 0 0 0 0
13 2 1 0 0 0 0
14 7 1 0 0 0 0
15 8 1 0 0 0 0
16 11 1 0 0 0 0
16 13 1 0 0 0 0
17 11 1 0 0 0 0
18 12 2 0 0 0 0
19 12 1 0 0 0 0
19 14 2 0 0 0 0
20 16 1 0 0 0 0
21 18 1 0 0 0 0
22 20 2 0 0 0 0
23 15 2 0 0 0 0
23 22 1 0 0 0 0
24 17 1 0 0 0 0
24 21 1 0 0 0 0
25 20 1 0 0 0 0
26 14 1 0 0 0 0
26 21 2 0 0 0 0
27 17 2 0 0 0 0
27 22 1 0 0 0 0
28 15 1 0 0 0 0
28 25 2 0 0 0 0
29 3 1 0 0 0 0
29 4 1 0 0 0 0
29 9 1 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 18 1 0 0 0 0
32 23 1 0 0 0 0
33 24 2 0 0 0 0
34 25 1 0 0 0 0
35 26 1 0 0 0 0
35 27 1 0 0 0 0
36 19 1 0 0 0 0
36 29 1 0 0 0 0
37 28 1 0 0 0 0
37 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002358
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=C)C1CC2=C(OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C2=O)C2=C1C(O)=C1OC(C)(C)C=CC1=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C30H28O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31-32,34H,1,11H2,2-6H3
> <INCHI_KEY>
JVLAUHJNDLMVDW-UHFFFAOYSA-N
> <FORMULA>
C30H28O7
> <MOLECULAR_WEIGHT>
500.5391
> <EXACT_MASS>
500.18350325
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
54.36696112756263
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,10,17-trihydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-1(14),2(11),3,5,9,16(25),17,19(24),22-nonaen-15-one
> <ALOGPS_LOGP>
5.00
> <JCHEM_LOGP>
5.624142960333333
> <ALOGPS_LOGS>
-5.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.97480969293494
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.349415082879277
> <JCHEM_PKA_STRONGEST_BASIC>
-4.590157019499547
> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002
> <JCHEM_REFRACTIVITY>
142.77249999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.38e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,10,17-trihydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-1(14),2(11),3,5,9,16(25),17,19(24),22-nonaen-15-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002358
> <GENERIC_NAME>
Artonol C
$$$$