Claulansine B
PubChem CID: 57409546
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| Compound Synonyms | Claulansine B, CHEMBL2035831 |
|---|---|
| Topological Polar Surface Area | 63.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,15S,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-hexaen-15-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C19H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRTQENGZUNMJFG-SZMVWBNQSA-N |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Claulansine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6851901333333346 |
| Inchi | InChI=1S/C19H19NO4/c1-19(2)17-15(21)13-11(18(23-17)24-19)8-10-9-6-4-5-7-12(9)20-14(10)16(13)22-3/h4-8,15,17-18,20-21H,1-3H3/t15-,17-,18-/m0/s1 |
| Smiles | CC1([C@@H]2[C@H](C3=C(C=C4C5=CC=CC=C5NC4=C3OC)[C@@H](O2)O1)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients