Chrotacumine A
PubChem CID: 46882760
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| Compound Synonyms | chrotacumine A, CHEMBL1078718, 1187957-51-2 |
|---|---|
| Topological Polar Surface Area | 85.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,13S,16S)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),5,9-tetraen-16-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C23H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PJWARXSHHFSDKD-ZMYBRWDISA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.04 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.106 |
| Compound Name | Chrotacumine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 407.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 407.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4967830666666675 |
| Inchi | InChI=1S/C23H21NO6/c1-12-8-15(25)21-16(26)10-17-20(22(21)28-12)14-9-19(29-17)24(2)11-18(14)30-23(27)13-6-4-3-5-7-13/h3-8,10,14,18-19,26H,9,11H2,1-2H3/t14-,18-,19+/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C3=C(C=C2O)O[C@H]4C[C@@H]3[C@@H](CN4C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients