(R)-4-Ethyl-4-hydroxy-10-methoxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione
PubChem CID: 5319413
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| Compound Synonyms | Compound AK-693/40962731, AKOS040740425, PD162675, AK-693/40962731, (R)-4-Ethyl-4-hydroxy-10-methoxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione, 1226875-26-8 |
|---|---|
| Topological Polar Surface Area | 89.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (19R)-19-ethyl-19-hydroxy-8-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H18N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVMZDZFTCKLZTF-OAQYLSRUSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.827 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.839 |
| Compound Name | (R)-4-Ethyl-4-hydroxy-10-methoxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.122 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.146337942857143 |
| Inchi | InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m1/s1 |
| Smiles | CC[C@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC)N=C4C3=C2)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Liukiuensis (Plant) Rel Props:Source_db:cmaup_ingredients