Avicin D
PubChem CID: 44566777
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| Compound Synonyms | AVICIN D, Elliptoside E, 69451KN1RO, UNII-69451KN1RO, 197787-20-5, DTXSID10173471, CHEMBL508651, DTXCID0095962 |
|---|---|
| Topological Polar Surface Area | 732.0 |
| Hydrogen Bond Donor Count | 25.0 |
| Heavy Atom Count | 145.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4490.0 |
| 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-(hydroxymethyl)-6-methylocta-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 | -3.9 |
| Molecular Formula | C98H155NO46 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKEDBKXRDHFCFB-LUAQNYIXSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.659 |
| Rotatable Bond Count | 38.0 |
| Logd | 0.651 |
| Compound Name | Avicin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2082.99 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2081.98 |
| Hydrogen Bond Acceptor Count | 46.0 |
| Molecular Weight | 2083.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 50.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.011829799999997 |
| Inchi | InChI=1S/C98H155NO46/c1-16-93(11,127)26-18-20-45(34-101)81(125)139-75-41(4)132-87(73(122)69(75)118)145-94(12,17-2)27-19-21-44(33-100)80(124)137-57-32-98(90(126)144-89-79(68(117)62(111)50(36-103)135-89)143-86-74(123)77(141-85-72(121)66(115)61(110)49(35-102)133-85)76(42(5)131-86)140-84-71(120)63(112)51(37-104)134-84)47(30-91(57,7)8)46-22-23-54-95(13)28-25-56(92(9,10)53(95)24-29-96(54,14)97(46,15)31-55(98)107)138-82-58(99-43(6)105)65(114)64(113)52(136-82)39-129-88-78(67(116)59(108)40(3)130-88)142-83-70(119)60(109)48(106)38-128-83/h16-17,20-22,40-42,47-79,82-89,100-104,106-123,127H,1-2,18-19,23-39H2,3-15H3,(H,99,105)/b44-21+,45-20+/t40-,41-,42+,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)/CO)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:npass_chem_all