(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4S,5S)-3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-carboxylic acid
PubChem CID: 53483549
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| Topological Polar Surface Area | 267.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4S,5S)-3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C50H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQZJUEANUWEVDA-QHCSWDGBSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 13.0 |
| Compound Name | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4S,5S)-3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 966.519 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 966.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 967.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.032167200000002 |
| Inchi | InChI=1S/C50H78O18/c1-24-34(56)35(57)36(58)41(62-24)68-39-37(67-43-40(64-26(3)54)38(63-25(2)53)30(21-51)65-43)29(55)22-61-42(39)66-33-13-14-46(6)31(47(33,7)23-52)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51-52,55-58H,11-23H2,1-9H3,(H,59,60)/t24-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43-,46-,47-,48+,49+,50-/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)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)OC(=O)C)OC(=O)C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Canarium Album (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clematis Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ilex Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Melicope Sarcococca (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Morus Rubra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nephelium Lappaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Plinia Cauliflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pteris Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sideritis Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stenomesson Miniatum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uncaria Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Xylopia Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients