Difengpiol B
PubChem CID: 46834276
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| Compound Synonyms | difengpiol B, (1S,3S,4S)-1-((2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)-4-methoxycyclohexane-1,3-diol, (1S,3S,4S)-1-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxycyclohexane-1,3-diol, CHEMBL1097430 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,3S,4S)-1-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxycyclohexane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C20H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XYLIIEXXYHZFME-UKSSEWCLSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.821 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.88 |
| Compound Name | Difengpiol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1341530444444454 |
| Inchi | InChI=1S/C20H30O7/c1-25-16-5-6-20(24,10-15(16)23)19-14(11-22)13-8-12(4-3-7-21)9-17(26-2)18(13)27-19/h8-9,14-16,19,21-24H,3-7,10-11H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1 |
| Smiles | CO[C@H]1CC[C@](C[C@@H]1O)([C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)OC)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all