Alstiphyllanine E
PubChem CID: 46229071
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| Compound Synonyms | Alstiphyllanine E, CHEMBL592477, methyl (1R,9S,11S,14E,15S,17S,19R)-19-((3,4-dimethoxybenzoyl)oxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo(9.6.1.19,15.01,9.03,8.012,17)nonadeca-3,5,7-triene-19-carboxylate, methyl (1R,9S,11S,14E,15S,17S,19R)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate, BDBM50308524 |
|---|---|
| Topological Polar Surface Area | 95.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| 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)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT640, NPT641 |
| Xlogp | 3.4 |
| Molecular Formula | C30H32N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPAPHJSGCRCHBM-UMLFCLJTSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.675 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.747 |
| Compound Name | Alstiphyllanine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.221 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9711689076923085 |
| Inchi | InChI=1S/C30H32N2O7/c1-5-17-15-32-24-13-20(17)28(27(34)37-4,16-38-26(33)18-10-11-22(35-2)23(12-18)36-3)29-14-25(32)39-30(24,29)31-21-9-7-6-8-19(21)29/h5-12,20,24-25,31H,13-16H2,1-4H3/b17-5-/t20-,24-,25-,28-,29-,30-/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(COC(=O)C7=CC(=C(C=C7)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