Ambinine
PubChem CID: 126139
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| Compound Synonyms | Ambinine, Benzo(c)-1,3-dioxolo(4,5-i)phenanthridin-6-ol, 5b,6,7,11b,12,13-hexahydro-4,9,10-trimethoxy-5b,12-dimethyl-, (5bS-(5balpha,6beta,11balpha))-, DTXSID70914246, 4,9,10-Trimethoxy-5b,12-dimethyl-5b,6,7,11b,12,13-hexahydro-2H-benzo[c][1,3]dioxolo[4,5-i]phenanthridin-6-ol |
|---|---|
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,16,17-trimethoxy-1,12-dimethyl-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-2,4,9,14,16,18-hexaen-21-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C23H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUVAOVCIXOPMNR-UHFFFAOYSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -2.564 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.849 |
| Compound Name | Ambinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 413.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 413.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2655140000000005 |
| Inchi | InChI=1S/C23H27NO6/c1-23-15-9-18(28-5)21-20(29-11-30-21)14(15)10-24(2)22(23)13-8-17(27-4)16(26-3)6-12(13)7-19(23)25/h6,8-9,19,22,25H,7,10-11H2,1-5H3 |
| Smiles | CC12C(CC3=CC(=C(C=C3C1N(CC4=C5C(=C(C=C24)OC)OCO5)C)OC)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ambigua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all