Amarbellisine
PubChem CID: 10017737
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| Compound Synonyms | Amarbellisine, (1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,16-tetraen-18-ol, (1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo(10.6.1.02,10.04,8.015,19)nonadeca-2,4(8),9,16-tetraen-18-ol, CHEMBL575533 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,16-tetraen-18-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C17H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FKVRMQNEWFZVGO-VHYHWGNDSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.239 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.217 |
| Compound Name | Amarbellisine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 301.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.549738581818182 |
| Inchi | InChI=1S/C17H19NO4/c1-20-14-4-9-2-3-18-7-10-5-12-13(22-8-21-12)6-11(10)15(16(9)18)17(14)19/h4-6,9,15-17,19H,2-3,7-8H2,1H3/t9-,15-,16-,17+/m0/s1 |
| Smiles | COC1=C[C@@H]2CCN3[C@@H]2[C@@H]([C@@H]1O)C4=CC5=C(C=C4C3)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaryllis Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients