6-cinnamoyl-N-methylstephasunoline
PubChem CID: 46888570
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| Compound Synonyms | CHEMBL1098354, 6-cinnamoyl-N-methylstephasunoline, BDBM50316545, PD182890 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,8S,10S,11S,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT271 |
| Xlogp | 2.8 |
| Molecular Formula | C30H35NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDTWAPXUQYEAIP-YYRBTORNSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.599 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.797 |
| Compound Name | 6-cinnamoyl-N-methylstephasunoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 553.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 553.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 553.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.717769600000001 |
| Inchi | InChI=1S/C30H35NO9/c1-31-13-12-28-15-23(39-24(33)11-7-17-6-9-20(35-2)19(32)14-17)27(37-4)30(38-5)29(28,31)16-22(40-30)18-8-10-21(36-3)26(34)25(18)28/h6-11,14,22-23,27,32,34H,12-13,15-16H2,1-5H3/b11-7+/t22-,23-,27-,28-,29-,30+/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(=C(C=C6)OC)O)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients