Alstiphyllanine F
PubChem CID: 46229072
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| Compound Synonyms | Alstiphyllanine F, CHEMBL592521, methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-19-((3,4,5-trimethoxybenzoyl)oxymethyl)-18-oxa-2,12-diazahexacyclo(9.6.1.19,15.01,9.03,8.012,17)nonadeca-3(8),4,6-triene-19-carboxylate, methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate, BDBM50308525 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P13866, P31639 |
| Iupac Name | methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate |
| Prediction Hob | 1.0 |
| Target Id | NPT640, NPT641 |
| Xlogp | 3.3 |
| Molecular Formula | C32H36N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIBNKPQBEIZZCU-DYWXBFQLSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.827 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.62 |
| Compound Name | Alstiphyllanine F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.242 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 592.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.152510627906979 |
| Inchi | InChI=1S/C32H36N2O9/c1-7-17-15-34-25-13-20(17)30(29(36)41-6,16-42-28(35)18-10-23(38-3)27(40-5)24(11-18)39-4)31-14-26(34)43-32(25,31)33-22-9-8-19(37-2)12-21(22)31/h7-12,20,25-26,33H,13-16H2,1-6H3/b17-7-/t20-,25-,26-,30-,31-,32-/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=C4C=C(C=C6)OC)O[C@H]2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all