Mrv0541 02241216362D
53 60 0 0 0 0 999 V2000
-1.7702 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 -0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 -1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 -1.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 -2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 -3.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7702 -2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7702 -1.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 -1.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 -3.8946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 -0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 -1.4870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 -1.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 -1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 -0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6909 -0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 -1.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 -1.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 -2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 -3.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 -2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 -3.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 -3.8946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6909 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 0.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 3.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 3.1860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 2.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8406 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8406 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 2.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 2.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 3.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 2.4077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 2.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 3.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 3.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 3.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 3.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 5 2 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 35 2 0 0 0 0
31 32 2 0 0 0 0
31 46 1 0 0 0 0
32 33 1 0 0 0 0
32 43 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 41 1 0 0 0 0
38 39 1 0 0 0 0
38 52 1 0 0 0 0
39 40 1 0 0 0 0
39 48 2 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 47 2 0 0 0 0
43 44 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 52 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021388
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C(C(O3)C(C)(C)O)C1=C(O)C3=C(N(C)C4=C(C=CC(O)=C4OC)C3=O)C3=C1OC(C)(C)C=C3)C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C40H38N2O11/c1-39(2)14-13-18-28-27(33(47)17-10-12-19(43)36(50-7)29(17)41(28)5)34(48)26(35(18)53-39)25-24-22(52-38(25)40(3,4)49)15-21(45)23-31(24)42(6)30-16(32(23)46)9-11-20(44)37(30)51-8/h9-15,25,38,43-45,48-49H,1-8H3
> <INCHI_KEY>
YDFOOKXFYDNPMQ-UHFFFAOYSA-N
> <FORMULA>
C40H38N2O11
> <MOLECULAR_WEIGHT>
722.7365
> <EXACT_MASS>
722.247560068
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
74.8940926784978
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
12-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one
> <ALOGPS_LOGP>
5.04
> <JCHEM_LOGP>
6.391494315333334
> <ALOGPS_LOGS>
-4.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.571033601595262
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.911829554021867
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1155127255612802
> <JCHEM_POLAR_SURFACE_AREA>
178.68999999999997
> <JCHEM_REFRACTIVITY>
196.46110000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
12-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021388
> <GENERIC_NAME>
Citbismine D
$$$$