Mrv0541 02241219222D
62 70 0 0 0 0 999 V2000
5.0264 1.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0264 2.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4483 2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 3.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0298 3.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 -0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 1.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9721 1.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0588 2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 3.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 3.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 3.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2426 2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2426 1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9721 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 -0.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 0.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 1.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 2.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -3.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 -2.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 -3.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -3.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -2.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -1.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 -1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 -1.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -0.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8862 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8862 0.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 1.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3162 2.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 -1.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 -0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3162 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3162 0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0298 1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0298 -0.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 27 1 0 0 0 0
2 3 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
20 29 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 47 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 45 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 49 1 0 0 0 0
38 39 1 0 0 0 0
38 41 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 50 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 58 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 60 1 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 62 1 0 0 0 0
60 61 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002456
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CN1
> <INCHI_IDENTIFIER>
InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3
> <INCHI_KEY>
QCTMYNGDIBTNSK-UHFFFAOYSA-N
> <FORMULA>
C45H73NO16
> <MOLECULAR_WEIGHT>
884.0582
> <EXACT_MASS>
883.492935293
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
97.61371850817963
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[3-hydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.90
> <JCHEM_LOGP>
0.34428057700000136
> <ALOGPS_LOGS>
-3.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.377992072817502
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88687384091845
> <JCHEM_PKA_STRONGEST_BASIC>
9.539684949012674
> <JCHEM_POLAR_SURFACE_AREA>
258.7099999999999
> <JCHEM_REFRACTIVITY>
217.64300000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.10e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-hydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002456
> <GENERIC_NAME>
Solasonine
$$$$