Mrv1652302282012312D
41 47 0 0 0 0 999 V2000
-5.6179 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3323 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3323 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6179 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1889 3.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 1.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4745 2.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7599 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 -0.8111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 -1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 -2.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 -1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 -0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9432 -2.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6577 -1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3722 -2.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3722 -2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6577 -3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9432 -2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0866 -3.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 -2.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 0.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 0.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 -2.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 -0.8111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1889 1.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6179 0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0468 3.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 1.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 4.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
1 6 1 0 0 0 0
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 36 1 0 0 0 0
36 8 1 0 0 0 0
8 9 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 1 0 0 0
12 10 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
11 15 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
18 22 1 0 0 0 0
27 22 2 0 0 0 0
23 22 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
25 28 1 0 0 0 0
19 29 1 0 0 0 0
21 32 1 0 0 0 0
16 21 2 0 0 0 0
31 16 1 0 0 0 0
30 31 2 0 0 0 0
32 33 2 0 0 0 0
30 33 1 0 0 0 0
20 34 2 0 0 0 0
32 35 1 0 0 0 0
30 40 1 0 0 0 0
4 37 1 0 0 0 0
2 38 1 0 0 0 0
8 39 1 1 0 0 0
9 40 1 6 0 0 0
15 41 1 0 0 0 0
36 31 1 6 0 0 0
M END
> <DATABASE_ID>
FDB016776
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@H]1[C@H]2C3=C(O[C@@]1(OC1=C2C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C=C(O)C=C3O
> <INCHI_IDENTIFIER>
InChI=1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1
> <INCHI_KEY>
GPBSBBVDERLESN-QZFRTWIZSA-N
> <FORMULA>
C30H20O11
> <MOLECULAR_WEIGHT>
556.4732
> <EXACT_MASS>
556.100561482
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
54.54784110938584
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),5,9,15(20),16,18-heptaen-7-one
> <ALOGPS_LOGP>
3.31
> <JCHEM_LOGP>
4.558855188666667
> <ALOGPS_LOGS>
-4.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.299883314368577
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.165066351673676
> <JCHEM_PKA_STRONGEST_BASIC>
-3.883854989685802
> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998
> <JCHEM_REFRACTIVITY>
143.09700000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.34e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),5,9,15(20),16,18-heptaen-7-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016776
> <GENERIC_NAME>
Ephedrannin A
$$$$