Chlorajapolide F
PubChem CID: 102441211
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| Compound Synonyms | Chlorajapolide F, 1461760-59-7, CHEMBL3981023, HY-N10877, DA-62270, CS-0637315, (1S,7R,8S,9S,10R,12S)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,7R,8S,9S,10R,12S)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIDGSFJPVYDWLY-KKWMXKHBSA-N |
| Fcsp3 | 0.6875 |
| Logs | -3.751 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.231 |
| Compound Name | Chlorajapolide F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0794584 |
| Inchi | InChI=1S/C16H20O4/c1-7-9-5-12(9)15(3)10(7)6-11-8(2)13(17)20-16(11,19-4)14(15)18/h9-10,12,14,18H,1,5-6H2,2-4H3/t9-,10+,12-,14+,15-,16-/m1/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@@H]([C@@]2(OC1=O)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Source_db:cmaup_ingredients