Alstiphyllanine D
PubChem CID: 45269680
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| Compound Synonyms | Alstiphyllanine D, CHEMBL540945, methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-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-2-methyl-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, BDBM50308528, 1124378-39-7 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| 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-2-methyl-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 | 3.5 |
| Molecular Formula | C33H38N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIGZBLWURVFVNC-MPYFAWNJSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -5.149 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.685 |
| Compound Name | Alstiphyllanine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.258 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.322984581818184 |
| Inchi | InChI=1S/C33H38N2O9/c1-8-18-16-35-26-14-21(18)31(30(37)42-7,17-43-29(36)19-11-24(39-4)28(41-6)25(12-19)40-5)32-15-27(35)44-33(26,32)34(2)23-10-9-20(38-3)13-22(23)32/h8-13,21,26-27H,14-17H2,1-7H3/b18-8-/t21-,26-,27-,31-,32-,33-/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(N(C6=C4C=C(C=C6)OC)C)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