Claulansine A
PubChem CID: 57409447
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| Compound Synonyms | Claulansine A, CHEMBL2035830 |
|---|---|
| Topological Polar Surface Area | 43.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,16S)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C19H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIWQWCSZUHZNDV-YJBOKZPZSA-N |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Claulansine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 309.136 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 309.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3027238695652175 |
| Inchi | InChI=1S/C19H19NO3/c1-19(2)15-9-12-13(18(22-15)23-19)8-11-10-6-4-5-7-14(10)20-16(11)17(12)21-3/h4-8,15,18,20H,9H2,1-3H3/t15-,18-/m0/s1 |
| Smiles | CC1([C@@H]2CC3=C(C=C4C5=CC=CC=C5NC4=C3OC)[C@@H](O2)O1)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients