R-(-)-actinodaphnine
PubChem CID: 11957301
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| Compound Synonyms | R-(-)-actinodaphnine, MLS000574934, CHEBI:70638, SMR000156298, (12R)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol, CHEMBL1588263, BDBM50136, cid_11957301, DTXSID101121123, HMS2218M06, NCGC00247613-01, 139893-44-0, Q27138971, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-10-ol, 6,7,7a,8-tetrahydro-11-methoxy-, (R)- |
|---|---|
| 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 | (12R)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT48, NPT1197, NPT1038, NPT93, NPT51, NPT94, NPT864, NPT57, NPT151, NPT59 |
| Xlogp | 2.4 |
| Molecular Formula | C18H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VYJUHRAQPIBWNV-GFCCVEGCSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.283 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.343 |
| Compound Name | R-(-)-actinodaphnine |
| 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 | -3.6338763565217396 |
| Inchi | InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m1/s1 |
| Smiles | COC1=C(C=C2C[C@@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassytha Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Litsea Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients