1.0
2010-04-08 22:12:03 UTC
2018-05-29 01:22:07 UTC
FDB015787
Cascarillin
Constituent of Croton eleuteria (cascarilla)
Cascarillin
C22H32O7
408.4853
408.214803378
4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetate
4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-hexahydro-1H-naphthalen-2-yl acetate
10118-56-6
CC1C(CC2(C)C(CCC(O)C2(C)O)C1(CC(O)C1=COC=C1)C=O)OC(C)=O
InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3
ZOWKQQIGQBVKSV-UHFFFAOYSA-N
logp
1.31
logs
-3.38
solubility
1.70e-01 g/l
melting_point
Mp 203.5°
logp
0.91
pka_strongest_acidic
13.37
pka_strongest_basic
-3.2
iupac
4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetate
average_mass
408.4853
mono_mass
408.214803378
smiles
CC1C(CC2(C)C(CCC(O)C2(C)O)C1(CC(O)C1=COC=C1)C=O)OC(C)=O
formula
C22H32O7
inchi
InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3
inchikey
ZOWKQQIGQBVKSV-UHFFFAOYSA-N
polar_surface_area
117.2
refractivity
104.53
polarizability
42.87
rotatable_bond_count
6
acceptor_count
5
donor_count
3
physiological_charge
0
formal_charge
0
Specdb::MsMs
70752
Specdb::MsMs
70753
Specdb::MsMs
70754
Specdb::MsMs
129306
Specdb::MsMs
129307
Specdb::MsMs
129308
Specdb::MsMs
2367628
Specdb::MsMs
2367629
Specdb::MsMs
2367630
Specdb::MsMs
2598754
Specdb::MsMs
2598755
Specdb::MsMs
2598756
Specdb::CMs
9575
Specdb::CMs
45065
Specdb::CMs
164766
HMDB36836
#<Reference:0x0000555675e1a200>
bitter