Avicin G
PubChem CID: 44566778
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| Compound Synonyms | AVICIN G, CHEMBL507497, 197787-17-0 |
|---|---|
| Topological Polar Surface Area | 712.0 |
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 144.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4470.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 50.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]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-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C98H155NO45 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAGNHEFESXZZGI-BEFIZLBESA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.826 |
| Rotatable Bond Count | 37.0 |
| Logd | 0.79 |
| Compound Name | Avicin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2066.99 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2065.99 |
| Hydrogen Bond Acceptor Count | 45.0 |
| Molecular Weight | 2067.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 50.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.766136000000001 |
| Inchi | InChI=1S/C98H155NO45/c1-17-93(12,126)27-19-21-40(3)80(123)138-75-42(5)131-87(73(121)69(75)117)144-94(13,18-2)28-20-22-45(34-100)81(124)136-57-33-98(90(125)143-89-79(68(116)62(110)50(36-102)134-89)142-86-74(122)77(140-85-72(120)66(114)61(109)49(35-101)132-85)76(43(6)130-86)139-84-71(119)63(111)51(37-103)133-84)47(31-91(57,8)9)46-23-24-54-95(14)29-26-56(92(10,11)53(95)25-30-96(54,15)97(46,16)32-55(98)106)137-82-58(99-44(7)104)65(113)64(112)52(135-82)39-128-88-78(67(115)59(107)41(4)129-88)141-83-70(118)60(108)48(105)38-127-83/h17-18,21-23,41-43,47-79,82-89,100-103,105-122,126H,1-2,19-20,24-39H2,3-16H3,(H,99,104)/b40-21+,45-22+/t41-,42-,43+,47+,48-,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65-,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78-,79-,82+,83+,84+,85+,86+,87+,88-,89+,93+,94+,95+,96-,97-,98-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)OC(=O)/C(=C/CC[C@](C)(C=C)O)/C)O)O)/CO)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Victoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all