Chrotacumine C
PubChem CID: 44557091
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | chrotacumine C, ((3S,4R)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-1-methylpiperidin-3-yl) 3,4,5-trimethoxybenzoate, [(3S,4R)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-1-methylpiperidin-3-yl] 3,4,5-trimethoxybenzoate, CHEMBL1078324, 1187957-53-4 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| 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] 3,4,5-trimethoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C26H29NO9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HVKVOCXJBCFWGR-YCRPNKLZSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.924 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.401 |
| Compound Name | Chrotacumine C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 499.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 499.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 499.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.517488088888891 |
| Inchi | InChI=1S/C26H29NO9/c1-13-8-16(28)23-18(30)11-17(29)22(25(23)35-13)15-6-7-27(2)12-21(15)36-26(31)14-9-19(32-3)24(34-5)20(10-14)33-4/h8-11,15,21,29-30H,6-7,12H2,1-5H3/t15-,21+/m0/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3CCN(C[C@H]3OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all