4-[(E,3S,5R)-3-hydroxy-5-methoxy-7-phenylhept-6-enyl]phenol
PubChem CID: 10686571
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| Compound Synonyms | CHEMBL478096 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(E,3S,5R)-3-hydroxy-5-methoxy-7-phenylhept-6-enyl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIRQKBHHMBICRP-GUERIMHUSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.892 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.419 |
| Compound Name | 4-[(E,3S,5R)-3-hydroxy-5-methoxy-7-phenylhept-6-enyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.123522756521739 |
| Inchi | InChI=1S/C20H24O3/c1-23-20(14-10-16-5-3-2-4-6-16)15-19(22)13-9-17-7-11-18(21)12-8-17/h2-8,10-12,14,19-22H,9,13,15H2,1H3/b14-10+/t19-,20-/m0/s1 |
| Smiles | CO[C@H](C[C@H](CCC1=CC=C(C=C1)O)O)/C=C/C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all