Chrotacumine D
PubChem CID: 44557092
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| Compound Synonyms | chrotacumine D, ((3S,4R)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-1-methylpiperidin-3-yl) 3,4-dimethoxybenzoate, [(3S,4R)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate, CHEMBL1078325, 1187957-54-5 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| 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-dimethoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C25H27NO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RIKKYJZEZQRRQP-YCRPNKLZSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.983 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.364 |
| Compound Name | Chrotacumine D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 469.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 469.174 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 469.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.435573294117648 |
| Inchi | InChI=1S/C25H27NO8/c1-13-9-16(27)23-18(29)11-17(28)22(24(23)33-13)15-7-8-26(2)12-21(15)34-25(30)14-5-6-19(31-3)20(10-14)32-4/h5-6,9-11,15,21,28-29H,7-8,12H2,1-4H3/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)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