Tagalsin U
PubChem CID: 49831548
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| Compound Synonyms | Tagalsin U, CHEMBL1269830, (4aR,4bS,7S,8aS,10aS)-7-(1,2-dihydroxyethyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,4bS,7S,8aS,10aS)-7-(1,2-dihydroxyethyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IEFOVVVAKRWGFT-PHJAUKBRSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.855 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.484 |
| Compound Name | Tagalsin U |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0259326 |
| Inchi | InChI=1S/C20H32O3/c1-13-15(22)5-6-16-19(13,3)8-7-14-11-18(2,17(23)12-21)9-10-20(14,16)4/h14,16-17,21,23H,1,5-12H2,2-4H3/t14-,16-,17?,18-,19+,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2CCC(=O)C3=C)C)C)C(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceriops Tagal (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all