CID 127037596
PubChem CID: 127037596
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3754263 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3aR,5S,7R,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C16H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXEZBUQSFPDVPL-SXBWXJKFSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 1.0 |
| Compound Name | CID 127037596 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 278.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4321576 |
| Inchi | InChI=1S/C16H22O4/c1-8(2)9-4-5-16(3)11(9)6-10-14(19)12(17)7-13(18)15(10)20-16/h9,11-13,17-18H,1,4-7H2,2-3H3/t9-,11-,12+,13-,16+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2([C@H]1CC3=C(O2)[C@H](C[C@H](C3=O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Genista Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients