6-Cinnamoylhernandine
PubChem CID: 46888587
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| Compound Synonyms | 6-cinnamoylhernandine, CHEMBL1097804, BDBM50316547, PD182888 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 982.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,8S,10S,11S,12S,13S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-16-oxo-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 | 2.2 |
| Molecular Formula | C29H31NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOKWRSAOHLOSAI-HXHZFJGXSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -4.819 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.762 |
| Compound Name | 6-Cinnamoylhernandine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 521.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 521.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 521.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.231393410526318 |
| Inchi | InChI=1S/C29H31NO8/c1-30-22(31)16-27-14-21(37-23(32)13-10-17-8-6-5-7-9-17)26(35-3)29(36-4)28(27,30)15-20(38-29)18-11-12-19(34-2)25(33)24(18)27/h5-13,20-21,26,33H,14-16H2,1-4H3/b13-10+/t20-,21-,26-,27+,28-,29+/m0/s1 |
| Smiles | CN1C(=O)C[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)OC)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