Haplophyllidine
PubChem CID: 442910
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| Compound Synonyms | Haplophyllidine, 18063-21-3, (7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol, DTXSID70332002, C10692, AC1L9DMK, (7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5H-furo(2,3-b)quinolin-7-ol, BB_NC-0665, CHEBI:5618, CHEMBL4779508, DTXCID80283096, MolPort-002-507-183, ZINC00199444, AKOS015955608, AJ-738/21161004, Q27106826 |
|---|---|
| Topological Polar Surface Area | 64.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-enyl)-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C18H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RNZIQNGNLJSLHV-KDOFPFPSSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Haplophyllidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.163 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 317.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6225522173913047 |
| Inchi | InChI=1S/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3/t14-,18+/m1/s1 |
| Smiles | CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Haplophyllum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients