Ferutidin
PubChem CID: 10172562
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| Compound Synonyms | Ferutidin, Jaeschkeanadiol anisate, ((3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-methoxybenzoate, [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate, CHEMBL465265, 53947-82-3 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P03372, n.a. |
| Iupac Name | [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C23H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PLWGJLHNBNMJOH-PABCKOPISA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -5.03 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.037 |
| Compound Name | Ferutidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.014275444444444 |
| Inchi | InChI=1S/C23H32O4/c1-15(2)23(25)13-12-22(4)11-10-16(3)14-19(20(22)23)27-21(24)17-6-8-18(26-5)9-7-17/h6-10,15,19-20,25H,11-14H2,1-5H3/t19-,20+,22-,23+/m0/s1 |
| Smiles | CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)OC)(C(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Kuhistanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all