Tagalsin Q
PubChem CID: 49831500
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| Compound Synonyms | Tagalsin Q, CHEMBL1271262, (4aR,4bS,7S,8aS,10aS)-7-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,4bS,7S,8aS,10aS)-7-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C18H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHFRPKCRDFDADJ-FUJDEKNSSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -2.065 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.034 |
| Compound Name | Tagalsin Q |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 274.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9164048 |
| Inchi | InChI=1S/C18H26O2/c1-12-14(19)5-6-15-17(12,3)8-7-13-11-16(2,20)9-10-18(13,15)4/h5-6,13,15,20H,1,7-11H2,2-4H3/t13-,15-,16-,17+,18-/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2C=CC(=O)C3=C)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