CID 16216648
PubChem CID: 16216648
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C36H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEFKFUDBPRUSIA-WMDYDLFWSA-N |
| Fcsp3 | 0.8611111111111112 |
| Logs | -3.845 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.391 |
| Compound Name | CID 16216648 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 648.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.303070800000002 |
| Inchi | InChI=1S/C36H56O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,21-29,37-42,44H,1,8-18H2,2-6H3/t21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32+,33-,34-,35-,36+/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@](C(=C)CC5)(C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients