Chilenine
PubChem CID: 11025386
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| Compound Synonyms | Chilenine, 71700-15-7, Xylolin, 3-hydroxy-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,10-dione, WCA70015, AKOS040761484, CS-0149631 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H17NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJCOYPJXFKNBCF-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.338 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.323 |
| Compound Name | Chilenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.101 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4603500571428576 |
| Inchi | InChI=1S/C20H17NO7/c1-25-13-4-3-12-16(17(13)26-2)19(23)21-6-5-10-7-14-15(28-9-27-14)8-11(10)18(22)20(12,21)24/h3-4,7-8,24H,5-6,9H2,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1)C3(C(=O)C4=CC5=C(C=C4CCN3C2=O)OCO5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients