1.0
2020-04-20 19:19:42 UTC
2020-04-21 18:03:16 UTC
FDB112304
Glycyrrhetinic acid
C30H46O4
470.6838
470.33960996
(2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
(2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1
MPDGHEJMBKOTSU-WFJWTYAKSA-N
belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
Triterpenoids
Organic compounds
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Aliphatic homopolycyclic compounds
Carboxylic acids
Cyclic alcohols and derivatives
Cyclohexenones
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Secondary alcohols
Alcohol
Aliphatic homopolycyclic compound
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Cyclic alcohol
Cyclohexenone
Hydrocarbon derivative
Ketone
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Secondary alcohol
Triterpenoid
logp
5.45
logs
-5.44
solubility
1.72e-03 g/l
logp
6.03
pka_strongest_acidic
4.44
pka_strongest_basic
-0.84
iupac
(2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
average_mass
470.6838
mono_mass
470.33960996
smiles
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
formula
C30H46O4
inchi
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1
inchikey
MPDGHEJMBKOTSU-WFJWTYAKSA-N
polar_surface_area
74.6
refractivity
134.27
polarizability
55.39
rotatable_bond_count
1
acceptor_count
4
donor_count
2
physiological_charge
-1
formal_charge
0
Specdb::NmrTwoD
1983
Specdb::NmrOneD
2049
Specdb::CMs
10011
Specdb::CMs
39729
Specdb::CMs
159899
Specdb::MsMs
288118
Specdb::MsMs
288119
Specdb::MsMs
288120
Specdb::MsMs
327136
Specdb::MsMs
327137
Specdb::MsMs
327138
Specdb::MsMs
1218240
Specdb::MsMs
1218241
Specdb::MsMs
1218242
Specdb::MsMs
1218243
Specdb::MsMs
1218244
Specdb::MsMs
1218245
Specdb::MsMs
1218246
Specdb::MsMs
1218247
Specdb::MsMs
1218248
Specdb::MsMs
1218249
Specdb::MsMs
1218250
Specdb::MsMs
1218251
Specdb::MsMs
1218252
Specdb::MsMs
1218253
Specdb::MsMs
1218254
Specdb::MsMs
1218255
Specdb::MsMs
1218256
Specdb::MsMs
1218257
Specdb::MsMs
1218258
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823