Hainanensine
PubChem CID: 127616
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| Compound Synonyms | Hainanensine, 79233-02-6, 1H-Cyclopenta(jk)(1,3)dioxolo(4,5-h)pyrrolo(2,1-b)(3)benzazepin-1-one, 2,7,8,10,11,12-hexahydro-2-hydroxy-2-methyl-, 9-hydroxy-9-methyl-4,6-dioxa-16-azapentacyclo[9.7.1.03,7.08,19.012,16]nonadeca-1,3(7),8(19),11-tetraen-10-one, CHEMBL488924, DTXSID601000348, 2-Hydroxy-2-methyl-2,7,8,10,11,12-hexahydro-1H,4H-[1,3]dioxolo[4,5]indeno[1,7-cd]pyrrolo[1,2-a]azepin-1-one |
|---|---|
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-9-methyl-4,6-dioxa-16-azapentacyclo[9.7.1.03,7.08,19.012,16]nonadeca-1,3(7),8(19),11-tetraen-10-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C17H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIRBNIFNFVADKU-UHFFFAOYSA-N |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Hainanensine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 299.116 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 299.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 299.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.905639381818182 |
| Inchi | InChI=1S/C17H17NO4/c1-17(20)14-12-9(7-11-15(14)22-8-21-11)4-6-18-5-2-3-10(18)13(12)16(17)19/h7,20H,2-6,8H2,1H3 |
| Smiles | CC1(C2=C3C(=CC4=C2OCO4)CCN5CCCC5=C3C1=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all