N-methylstephisoferulin
PubChem CID: 46888571
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| Compound Synonyms | N-methylstephisoferulin, CHEMBL1097077, BDBM50316546 |
|---|---|
| Topological Polar Surface Area | 97.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,8S,10S,11S,12S,13S)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT271 |
| Xlogp | 2.6 |
| Molecular Formula | C28H31NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPAQRVPCPJNTSC-YZVVQLETSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.399 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.967 |
| Compound Name | N-methylstephisoferulin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 493.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 493.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.407613866666669 |
| Inchi | InChI=1S/C28H31NO7/c1-29-14-13-26-15-21(35-22(30)12-9-17-7-5-4-6-8-17)25(32)28(34-3)27(26,29)16-20(36-28)18-10-11-19(33-2)24(31)23(18)26/h4-12,20-21,25,31-32H,13-16H2,1-3H3/b12-9+/t20-,21-,25-,26-,27-,28+/m0/s1 |
| Smiles | CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)O)O[C@@]4([C@H]([C@H](C3)OC(=O)/C=C/C6=CC=CC=C6)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients