Ignavine
PubChem CID: 3035320
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| Compound Synonyms | Ignavine, DTXSID90929115, CHEBI:138829, 1357-76-2, 3,9,15-Trihydroxyhetisan-2-yl benzoate |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,4R,5R,11S,13R,16R,17R,18R)-4,13,18-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C27H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FOIZZXKAYVIZQC-HBFXMWHYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.576 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.119 |
| Compound Name | Ignavine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 449.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 449.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5150368545454556 |
| Inchi | InChI=1S/C27H31NO5/c1-13-15-8-16-20-26-11-18(33-23(31)14-6-4-3-5-7-14)22(30)24(2)12-28(20)17(19(24)26)10-25(16,21(13)29)27(26,32)9-15/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16?,17+,18+,19+,20?,21+,22-,24-,25?,26?,27-/m0/s1 |
| Smiles | C[C@]12CN3[C@H]4[C@H]1C5(C3C6C[C@H]7C[C@@]5(C6(C4)[C@@H](C7=C)O)O)C[C@H]([C@@H]2O)OC(=O)C8=CC=CC=C8 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all