Klugine
PubChem CID: 10457340
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| Compound Synonyms | Klugine, CHEBI:66147, 7',11-Dimethoxyemetan-1',6',10-triol, (1S)-1-[[(2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol, (1S)-1-(((2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo(a)quinolizin-2-yl)methyl)-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol, CHEMBL486004, SCHEMBL4273217, BDBM50478867, Q27134669, 586960-48-7 |
|---|---|
| Topological Polar Surface Area | 94.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P20701, Q99814 |
| Iupac Name | (1S)-1-[[(2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C27H36N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IIFHKWNCTVOSKL-OKGGWNPJSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.47 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.57 |
| Compound Name | Klugine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 468.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.768059270588236 |
| Inchi | InChI=1S/C27H36N2O5/c1-4-16-15-29-8-6-17-10-23(30)25(33-2)12-20(17)22(29)9-19(16)14-27(32)21-13-26(34-3)24(31)11-18(21)5-7-28-27/h10-13,16,19,22,28,30-32H,4-9,14-15H2,1-3H3/t16-,19+,22-,27-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@]4(C5=CC(=C(C=C5CCN4)O)OC)O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psychotria Klugii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all