Mrv0541 02241215102D
50 54 0 0 0 0 999 V2000
0.2378 3.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 3.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 2.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 2.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4627 2.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8791 1.4437 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.8791 2.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 1.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 1.5111 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.3839 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1878 0.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4627 -0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2654 -0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5348 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3443 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8844 -0.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1878 -1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 -1.8012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 -3.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 -2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8341 -2.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6137 -2.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9744 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9744 -0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 -0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 0.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -1.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8829 -0.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 -1.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 0.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3109 -0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 -1.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0256 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1697 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1697 -0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8844 0.6053 0.0000 O 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
2 11 2 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 28 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
30 31 1 0 0 0 0
30 39 1 0 0 0 0
31 32 1 0 0 0 0
31 38 1 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
47 50 1 0 0 0 0
48 49 2 0 0 0 0
M CHG 2 8 -1 14 1
M END
> <DATABASE_ID>
FDB019560
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)
> <INCHI_KEY>
DZZRFXSVXQHJLV-UHFFFAOYSA-N
> <FORMULA>
C33H32N2O15
> <MOLECULAR_WEIGHT>
696.6116
> <EXACT_MASS>
696.180268364
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
66.6319952040732
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate
> <ALOGPS_LOGP>
1.30
> <JCHEM_LOGP>
-2.6483370681384124
> <ALOGPS_LOGS>
-4.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1297242901017777
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4551562621516734
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678967041582122
> <JCHEM_POLAR_SURFACE_AREA>
275.67999999999995
> <JCHEM_REFRACTIVITY>
191.25439999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.15e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019560
> <GENERIC_NAME>
Isogomphrenin II
$$$$