Dubinidine
PubChem CID: 442897
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| Compound Synonyms | Dubinidine, 22964-77-8, 2-(4-methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl)propane-1,2-diol, Prestwick0_001085, CHEBI:4722, 2-(4-METHOXY-2,3-DIHYDRO-FURO[2,3-B]QUINOLIN-2-YL)-PROPANE-1,2-DIOL, SMR000137322, 2-{4-METHOXY-2H,3H-FURO[2,3-B]QUINOLIN-2-YL}PROPANE-1,2-DIOL, 2-(4-methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl)-1,2-propanediol, SR-01000075830, AC1L9DLN, Prestwick1_001085, Prestwick2_001085, Prestwick3_001085, Cambridge id 5255767, TimTec1_000662, Lopac0_000422, Oprea1_324044, Oprea1_376629, BSPBio_001130, MLS000532363, MLS001164025, SPBio_003025, BPBio1_001244, CHEMBL1255737, DTXSID30331995, HMS1535O02, HMS1571I12, HMS2098I12, HMS2502L12, BBL028479, STL372640, AKOS001581112, AKOS021831421, CCG-202836, WAY-268041, NCGC00015366-02, NCGC00015366-03, NCGC00093845-01, NCGC00093845-02, VS-08792, AB00514037, CS-0328281, EU-0100422, D 7814, AG-690/34553027, AJ-738/21161006, SR-01000075830-1, SR-01000075830-6, BRD-A99571536-001-04-4, Q27106451 |
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| Topological Polar Surface Area | 71.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, P00811, P54132, Q96KQ7, Q9UNA4, O42275, P81908 |
| Iupac Name | 2-(4-methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl)propane-1,2-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT58 |
| Xlogp | 1.4 |
| Molecular Formula | C15H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NETGEQWGGLFVRL-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.807 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.13 |
| Compound Name | Dubinidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 275.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 275.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6323848 |
| Inchi | InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 |
| Smiles | CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Haplophyllum Perforatum (Plant) Rel Props:Source_db:npass_chem_all