Tagalsin B
PubChem CID: 11659687
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| Compound Synonyms | TAGALSIN B, (1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro(5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane)-2-one, (1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one, CHEMBL2272138, 862588-80-5 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJFGTYYCVFPPMQ-RDCAMWFPSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.805 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.423 |
| Compound Name | Tagalsin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.785134200000001 |
| Inchi | InChI=1S/C20H28O3/c1-5-17(2)8-9-18(3)13(11-17)6-7-19(4)15(18)10-14(21)16(22)20(19)12-23-20/h5,10,13,15,21H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18-,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2C=C(C(=O)[C@]34CO4)O)C)C)C=C |
| Nring | 4.0 |
| 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