Mrv0541 02241218492D
31 36 0 0 0 0 999 V2000
2.0830 1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 1.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5901 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9218 0.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1683 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1683 0.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 -0.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5994 -1.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5994 -1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0282 -1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 -1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 -1.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0282 -1.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 -0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5994 0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1718 2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0282 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1718 -0.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1718 -2.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 20 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
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012719
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3
> <INCHI_KEY>
ORXKASWXOVPKDV-UHFFFAOYSA-N
> <FORMULA>
C27H42O4
> <MOLECULAR_WEIGHT>
430.62
> <EXACT_MASS>
430.308309832
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
51.151265420301414
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-15',16'-diol
> <ALOGPS_LOGP>
3.04
> <JCHEM_LOGP>
3.8524018469999985
> <ALOGPS_LOGS>
-4.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.292942795595149
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.854067114464009
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1614732064064404
> <JCHEM_POLAR_SURFACE_AREA>
58.92
> <JCHEM_REFRACTIVITY>
121.62739999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.78e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-15',16'-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012719
> <GENERIC_NAME>
Yuccagenin
$$$$