Chrotacumine B
PubChem CID: 44557028
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| Compound Synonyms | chrotacumine B, ((3S,4R)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-1-methylpiperidin-3-yl) (E)-2-methylbut-2-enoate, [(3S,4R)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-1-methylpiperidin-3-yl] (E)-2-methylbut-2-enoate, CHEMBL1078719, 1187957-52-3 |
|---|---|
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,4R)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-1-methylpiperidin-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DSBBHVSUDLJUOE-ZKYNRCFLSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.877 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.583 |
| Compound Name | Chrotacumine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 387.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 387.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.716564114285715 |
| Inchi | InChI=1S/C21H25NO6/c1-5-11(2)21(26)28-17-10-22(4)7-6-13(17)18-15(24)9-16(25)19-14(23)8-12(3)27-20(18)19/h5,8-9,13,17,24-25H,6-7,10H2,1-4H3/b11-5+/t13-,17+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1CN(CC[C@@H]1C2=C(C=C(C3=C2OC(=CC3=O)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all