Tagalsin S
PubChem CID: 49831546
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| Compound Synonyms | Tagalsin S, ent-5alpha,3,15-Dioxodolabr-4(18)-ene-16,18-diol, CHEMBL1271366, (1Z,4aR,4bS,7S,8aS,10aS)-7-(2-hydroxyacetyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1Z,4aR,4bS,7S,8aS,10aS)-7-(2-hydroxyacetyl)-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 | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VMABUJQSXCDKJR-RGXHPBLDSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.551 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.606 |
| Compound Name | Tagalsin S |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0496272000000015 |
| Inchi | InChI=1S/C20H30O4/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/h11,13,16,21-22H,4-10,12H2,1-3H3/b14-11+/t13-,16+,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(=O)CO |
| 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