Camellidin I
PubChem CID: 441911
Connections displayed (default: 10).
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| Compound Synonyms | Camellidin I, C08933, AC1L9BWQ, CHEBI:3338, Q27106032 |
|---|---|
| Topological Polar Surface Area | 397.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2300.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-12a-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,8a,9,10,12,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C55H86O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVDLDADJOJWXBX-USVUDFSPSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -2.608 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.845 |
| Compound Name | Camellidin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1146.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1146.55 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1147.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.764461600000008 |
| Inchi | InChI=1S/C55H86O25/c1-22(59)80-55-21-50(2,3)14-11-23(55)24(60)17-54(8)30(55)10-9-29-52(6)15-13-31(51(4,5)28(52)12-16-53(29,54)7)75-49-43(78-47-39(68)36(65)33(62)26(19-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(20-58)74-48)77-46-38(67)35(64)32(61)25(18-56)72-46/h10,23,25-29,31-44,46-49,56-58,61-69H,9,11-21H2,1-8H3,(H,70,71)/t23-,25-,26-,27-,28+,29-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,46+,47+,48+,49-,52+,53-,54-,55+/m1/s1 |
| Smiles | CC(=O)O[C@@]12CC(CC[C@@H]1C(=O)C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)(C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all