Peruvin
PubChem CID: 52944698
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| Compound Synonyms | Peruvin, CHEMBL1276311, DTXSID901116926, BDBM50433456, 6617-45-4, NS00093988, (3aR,4aS,7aR,8S,9aR)-decahydro-7a-hydroxy-4a,8-dimethyl- methylene-azuleno[6,5-b]furan-2,5-dione, (3aR,4aS,7aR,8S,9aR)-Decahydro-7a-hydroxy-4a,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2,5-dione |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P01103 |
| Iupac Name | (3aR,5S,5aR,8aS,9aR)-5a-hydroxy-5,8a-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPWMRQZYTCWJHW-SAPLOEGBSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.288 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.913 |
| Compound Name | Peruvin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0016901999999996 |
| Inchi | InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3/t8-,10+,11+,14+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](C[C@]3([C@]1(CCC3=O)O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all