Calycinine
PubChem CID: 44422610
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | calycinine, (12S)-16-methoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol, (12S)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol, CHEMBL226824 |
|---|---|
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTEWWARRGIJHQK-LBPRGKRZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.84 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.788 |
| Compound Name | Calycinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 311.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6338763565217405 |
| Inchi | InChI=1S/C18H17NO4/c1-21-11-4-10-5-12-15-9(2-3-19-12)6-14-18(23-8-22-14)17(15)16(10)13(20)7-11/h4,6-7,12,19-20H,2-3,5,8H2,1H3/t12-/m0/s1 |
| Smiles | COC1=CC2=C(C(=C1)O)C3=C4[C@H](C2)NCCC4=CC5=C3OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients