Tagalsin T
PubChem CID: 49831547
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tagalsin T, CHEMBL1271367, (1Z,4aR,4bS,7S,8aS,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1Z,4aR,4bS,7S,8aS,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VEHQOXOBKPFBHP-HLVJOWEYSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.247 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.508 |
| Compound Name | Tagalsin T |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.030626400000001 |
| Inchi | InChI=1S/C20H32O4/c1-18(17(24)12-22)8-9-19(2)13(10-18)6-7-20(3)14(11-21)15(23)4-5-16(19)20/h11,13,16-17,21-22,24H,4-10,12H2,1-3H3/b14-11+/t13-,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\O)C)C)C(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceriops Tagal (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all