Domesticine, (+/-)-
PubChem CID: 327412
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (+/-)-Domesticine, DL-Domesticine, Domesticine, (+/-)-, Domesticine DL-form [MI], UNII-53U5HZ08NI, 53U5HZ08NI, NSC-302341, 2-Methoxy-9,10-(methylenedioxy)aporphin-1-ol, 24316-05-0, 4H-Benzo(de)(1,3)benzodioxolo(5,6-g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-, DTXSID30316343, NSC 302341, 40766-67-4, DOMESTICINE DL-FORM, SCHEMBL1255299, DTXCID70267466, NSC302341, Q27261129 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMNSHBTYBQNBPV-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.509 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.773 |
| Compound Name | Domesticine, (+/-)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.000856800000001 |
| Inchi | InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients