Velatumin
PubChem CID: 53466549
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| Compound Synonyms | VELATUMIN, CHEBI:69889, (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo(f)(1)benzofuran-9-one, (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one, CHEMBL1813463, Q27138233 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVMASFUXMANZSS-HTJAIIGDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Velatumin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.961584 |
| Inchi | InChI=1S/C15H20O5/c1-7-3-9(17)4-10-12(18)13-11(8(5-16)6-20-13)14(19)15(7,10)2/h6-7,9-10,14,16-17,19H,3-5H2,1-2H3/t7-,9+,10-,14+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@H](C[C@@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3CO)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pittocaulon Velatum (Plant) Rel Props:Source_db:cmaup_ingredients