This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Macranthoidin A

PubChem CID: 14564503

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Macranthoidin A, 140360-29-8, Giganteaside J, Giganteoside J, UNII-92L57773OD, 92L57773OD, 3-O-beta-D-Glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3beta,23-dihydroxyolean-12-en-28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside, 3-O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-.ALPHA.-L-RHAMNOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYLHEDERAGENIN 28-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYL ESTER, OLEAN-12-EN-28-OIC ACID, 3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-, 6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.,4.ALPHA.)-, Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-, Olean-12-en-28-oic acid,-3-((O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-, OLEAN-12-EN-28-OIC ACID, 3-((O-BETA-D-GLUCOPYRANOSYL-(1->3)-O-6-DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->2)-ALPHA-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-, 6-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSYL ESTER, (3BETA,4ALPHA)-, Olean-12-en-28-oic acid, 3-[(O-beta-D-glucopyranosyl-(1->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-, Macranthoidin A (Standard), Macranthoidin AGiganteoside J, HY-N2109R, DTXSID301098647, 3-O-beta-D-glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3 beta,23-dihydroxyolean-12-en-28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside, HY-N2109, MSK40283, s9175, AKOS037514730, CCG-270663, AC-34301, DA-75238, MS-32070, CS-0018630, Q27271506, 3-O-BETA-D-GLUCOPYRANOSYL-(1->3)-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-ALPHA-L-ARABINOPYRANOSYLHEDERAGENIN 28-BETA-D-GLUCOPYRANOSYL-(1->6)-BETA-D-GLUCOPYRANOSYL ESTER, Olean-12-en-28-oic acid, 3-[(O-I(2)-D-glucopyranosyl-(1a3)-O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-I+/--L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl ester, (3I(2),4I+/-)-
Topological Polar Surface Area 433.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 86.0
Isotope Atom Count 0.0
Molecular Complexity 2390.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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-carboxylate
Prediction Hob 0.0
Xlogp -1.9
Molecular Formula C59H96O27
Prediction Swissadme 0.0
Inchi Key VUEGHZSQVJADCO-UGZFTLGKSA-N
Fcsp3 0.9491525423728814
Logs -2.974
Rotatable Bond Count 15.0
Logd 1.151
Compound Name Macranthoidin A
Prediction Hob Swissadme 0.0
Exact Mass 1236.61
Formal Charge 0.0
Monoisotopic Mass 1236.61
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1237.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -5.324818000000008
Inchi InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Lonicera Confusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Lonicera Hypoglauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home