3-O-[alpha-L-arabinopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranoside echinocystic acid
PubChem CID: 21582615
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| Compound Synonyms | CHEBI:67804, 3-O-[alpha-L-arabinopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranoside echinocystic acid, CHEMBL1765592, DTXSID901099843, 200127-83-9, Q27136282, (3I(2),16I+/-)-3-[(O-I+/--L-Arabinopyranosyl-(1a2)-O-I+/--L-arabinopyranosyl-(1a6)-O-[I(2)-D-glucopyranosyl-(1a2)]-I(2)-D-glucopyranosyl)oxy]-16-hydroxyolean-12-en-28-oic acid |
|---|---|
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C52H84O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZFFBGWLLZUTDW-RABNPTKTSA-N |
| Fcsp3 | 0.9423076923076924 |
| Logs | -2.883 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.813 |
| Compound Name | 3-O-[alpha-L-arabinopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranoside echinocystic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1060.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1060.55 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1061.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.743976400000006 |
| Inchi | InChI=1S/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-67-42/h8,23-45,53-64H,9-21H2,1-7H3,(H,65,66)/t23-,24-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Albizia Adinocephala (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Albizia Amara (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Albizia Chinensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Albizia Gummifera (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Albizia Inundata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Albizia Lebbeck (Plant) Rel Props:Reference: - 8. Outgoing r'ship
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FOUND_INto/from Albizia Saman (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Albizia Schimperana (Plant) Rel Props:Reference: