Compound: alpha-Hederin
SMILES: O=C(O)[C@]12[C@H](C3=CC[C@@H]4[C@@]5([C@H]([C@@]([C@@H](O[C@@H]6OC[C@H](O)[C@@H]([C@H]6O[C@@H]7O[C@H]([C@H](O)[C@H]([C@H]7O)O)C)O)CC5)(CO)C)CC[C@]4([C@]3(C)CC1)C)C)CC(C)(C)CC2
InChIKey: KEOITPILCOILGM-LLJOFIFVSA-N
Synonyms: alpha-Hederin, 27013-91-8, Helixin, Hederoside C, Tauroside E, Prosapogenin CP3b, Akeboside Stc, Koronaroside A, Pulsatilla saponin A, Glycoside L-E1, Nepalin 2, Akebia saponin PD, Kizuta saponin K6, alpha-Hederine, Rha-Ara-3beta-hederagenin, 4H15F0GLV2, DTXSID80909168, NSC-106553, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (4alpha)-3beta-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxyolean-12-en-28-oic acid, Olean-12-en-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, (3-beta,4-alpha)-, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, RefChem:555730, DTXCID101338235, 248-166-5, Kalopanaxsaponin A, Sapindoside A, .alpha.-Hederin, Helixin (VAN), alpha-Hederin hydrate, Hederin, alpha-Hederine [French], MFCD26960932, (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, 3beta-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid, ?-HEDERIN, EINECS 248-166-5, NSC 106553, BRN 0076156, UNII-4H15F0GLV2, dipsacoside A, alfa-Hederin, NSC106553, Akebiasaponin PD, sapoin PD, Kizutasaponin K6, Pulchinenoside BD, dipsacus saponin L, ALFA-HEDERINA, alpha-Hederin (Standard), 4-17-00-02560 (Beilstein Handbook Reference), .ALPHA.-HEDERIN [MI], CHEMBL447565, SCHEMBL3007691, ALFA-HEDERINA [WHO-DD], CHEBI:69370, HY-N0255R, (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10, HY-N0255, MFCD00010665, s3914, AKOS032961986, CCG-270437, CS-5690, EBC-618405, FH65830, (4AS,6AS,6BR,8AR,9R,10S,12AR,12BR,14BS)-10-{[(2S,3R,4S,5S)-4,5-DIHYDROXY-3-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-2-YL]OXY}-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID, AC-33961, DA-50355, SY074609, NS00050007, C08954, Q25105925, hederagenin-3-O-alpha-L-rhamnopyranosyl-(1->2)-L-arabinopyranoside, 3-O-[alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl] hederagenin, 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl hederagenin, 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl-hederagenin, hederagenin 3-O-{alpha-L-rhamnopyranosyl(1->2) alpha-L-arabinopyranoside}, hederagenin-3-O-alpha-L-arabinopyranosyl(2->1)-O-alpha-L-rhamnopyranoside, (4.ALPHA.)-3.BETA.-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.ALPHA.- L-ARABINOPYRANOSYL)OXY)-23-HYDROXYOLEAN-12-EN-28-OIC ACID, (4ALPHA)-3BETA-((2-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-ALPHA- L-ARABINOPYRANOSYL)OXY)-23-HYDROXYOLEAN-12-EN-28-OIC ACID, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylicacid, (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylicacid, (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid; Sapindoside A; Helixin; |A-Hederin, 104748-88-1, 23-hydroxy-3beta-[(O-alpha-L-rhamnopyranosyl-(1/2)-alpha-L-arabinopyranosyl)oxy] olean-12-en-28-oic acid, OLEAN-12-EN-28-OIC ACID, 3-((2-O-(6-DEOXY-ALPHA-L- MANNOPYRANOSYL)-ALPHA-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-, (3-BETA,4-ALPHA)-, Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.alpha.-L-arabinopyranosyl]oxy]-23-hydroxy-, (3.beta., 4.alpha.)
Theoretical properties:
molecular_formula: C41H66O12
molecular_weight: 751.0 g/mol
exact_mass: 750.45542754 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 6
heavy_atom_count: 53
topological_polar_surface_area: 196 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Kalopanaxsaponin A is a triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a triterpenoid saponin and a disaccharide derivative. It is functionally related to a hederagenin.
chebi: A triterpenoid saponin that is hederagenin attached to a 2-<em>O</em>-(6-deoxy-α-<small>L</small>-mannopyranosyl)-α-<small>L</small>-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of <em>Kalopanax pictus</em>.
chembl: ALPHA-HEDERIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: α-Hederin (alpha-hederin) is a water-soluble pentacyclic triterpenoid saponin found in the seeds of Nigella sativa and leaves of Hedera helix.