1.0
2010-04-08 22:15:16 UTC
2019-11-26 03:19:28 UTC
FDB020803
9alpha-(Angeloyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate
Constituent of Tussilago farfara (coltsfoot). 9alpha-(Angeloyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate is found in tea.
(4S,9a)-9-Angeloyloxy-4-hydroxy-10(14)-oplopen-3-one 4-acetate
9alpha-(Angeloyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate
9alpha-Angeloyloxy-4S-hydroxy-10(14)-oplopen-3-one 4-acetate
C22H32O5
376.4865
376.224974134
1-[1-(acetyloxy)ethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2Z)-2-methylbut-2-enoate
1-[1-(acetyloxy)ethyl]-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl (2Z)-2-methylbut-2-enoate
147742-08-3
C\C=C(\C)C(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)OC(C)=O)C1=C
InChI=1S/C22H32O5/c1-8-12(4)22(25)27-19-10-16(11(2)3)21-17(13(19)5)9-18(24)20(21)14(6)26-15(7)23/h8,11,14,16-17,19-21H,5,9-10H2,1-4,6-7H3/b12-8-
ZYTJBCOGBFUTOP-WQLSENKSSA-N
belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
Sesquiterpenoids
Organic compounds
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Aliphatic homopolycyclic compounds
Cyclic ketones
Dicarboxylic acids and derivatives
Enoate esters
Fatty acid esters
Hydrocarbon derivatives
Organic oxides
Aliphatic homopolycyclic compound
Alpha,beta-unsaturated carboxylic ester
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Cyclic ketone
Dicarboxylic acid or derivatives
Enoate ester
Fatty acid ester
Fatty acyl
Hydrocarbon derivative
Ketone
Oplopane sesquiterpenoid
Organic oxide
Organic oxygen compound
Organooxygen compound
Sesquiterpenoid
logp
3.30
logs
-4.99
solubility
3.89e-03 g/l
logp
4.1
pka_strongest_acidic
19.17
pka_strongest_basic
-6.6
iupac
1-[1-(acetyloxy)ethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2Z)-2-methylbut-2-enoate
average_mass
376.4865
mono_mass
376.224974134
smiles
C\C=C(\C)C(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)OC(C)=O)C1=C
formula
C22H32O5
inchi
InChI=1S/C22H32O5/c1-8-12(4)22(25)27-19-10-16(11(2)3)21-17(13(19)5)9-18(24)20(21)14(6)26-15(7)23/h8,11,14,16-17,19-21H,5,9-10H2,1-4,6-7H3/b12-8-
inchikey
ZYTJBCOGBFUTOP-WQLSENKSSA-N
polar_surface_area
69.67
refractivity
103.43
polarizability
41.82
rotatable_bond_count
7
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
18662
Specdb::CMs
137011
Specdb::CMs
144745
Specdb::MsMs
307429
Specdb::MsMs
307430
Specdb::MsMs
307431
Specdb::MsMs
351379
Specdb::MsMs
351380
Specdb::MsMs
351381
Specdb::MsMs
2409850
Specdb::MsMs
2409851
Specdb::MsMs
2409852
Specdb::MsMs
2555326
Specdb::MsMs
2555327
Specdb::MsMs
2555328
HMDB40955
#<Reference:0x0000555675b14fb0>
Black tea
Type 1
Green tea
Type 1
Herbal tea
Type 1
Red tea
Type 1
Tea
Type 1
specific
Camellia sinensis
4442