Sarcandralactone A
PubChem CID: 44627266
Connections displayed (default: 10).
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| Compound Synonyms | Sarcandralactone A, CHEMBL1085416 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,7S,9S,10R,12S)-1-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYPVAEYWYXRXRQ-FWTMIXAASA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Sarcandralactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0348971999999996 |
| Inchi | InChI=1S/C15H18O3/c1-7-10-5-15(17)8(2)9-4-11(9)14(15,3)6-12(10)18-13(7)16/h9,11-12,17H,2,4-6H2,1,3H3/t9-,11-,12+,14+,15+/m1/s1 |
| Smiles | CC1=C2C[C@@]3(C(=C)[C@H]4C[C@H]4[C@@]3(C[C@@H]2OC1=O)C)O |
| 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 Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients