Lindoldhamine
PubChem CID: 11957300
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| Compound Synonyms | Lindoldhamine, MLS000574975, CHEMBL1375576, SMR000156304 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | B2RXH2, Q03164, Q9NUW8, P10636, P14618, Q962Y6, O97447, Q96KQ7, Q9UIF8, P27695 |
| Iupac Name | (1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT48, NPT1038, NPT50, NPT51, NPT52 |
| Xlogp | 5.1 |
| Molecular Formula | C34H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUBVXSGAOWUPMY-NSOVKSMOSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -2.617 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.572 |
| Compound Name | Lindoldhamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.486211142857145 |
| Inchi | InChI=1S/C34H36N2O6/c1-40-32-16-22-9-11-35-27(25(22)18-30(32)38)13-20-3-6-24(7-4-20)42-34-15-21(5-8-29(34)37)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h3-8,15-19,27-28,35-39H,9-14H2,1-2H3/t27-,28-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H]5C6=CC(=C(C=C6CCN5)OC)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all