Tagalsin P
PubChem CID: 49831499
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| Compound Synonyms | Tagalsin P, CHEMBL1271261, (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBRFKORKLCCQOQ-IDOKYYSUSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.3 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.07 |
| Compound Name | Tagalsin P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5933978 |
| Inchi | InChI=1S/C18H28O3/c1-11-15(20)13(19)9-14-17(11,3)6-5-12-10-16(2,21)7-8-18(12,14)4/h12,14,20-21H,5-10H2,1-4H3/t12-,14-,16-,17+,18-/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@](C3)(C)O)C)C)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