Linderadin
PubChem CID: 70698069
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| Compound Synonyms | Linderadin, (1S,4R,6S,13S,14R)-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo(11.2.2.01,14.04,6.08,12)heptadeca-8(12),10-dien-16-one, (1S,4R,6S,13S,14R)-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadeca-8(12),10-dien-16-one, CHEBI:69076, 20082-46-6, Q27137416 |
|---|---|
| Topological Polar Surface Area | 64.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4R,6S,13S,14R)-6,11-dimethyl-5,9,15,17-tetraoxapentacyclo[11.2.2.01,14.04,6.08,12]heptadeca-8(12),10-dien-16-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XADIBULSXQTZTI-OGGHUHLFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Linderadin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4687856 |
| Inchi | InChI=1S/C15H16O5/c1-7-6-17-8-5-14(2)9(19-14)3-4-15-12(20-15)11(10(7)8)18-13(15)16/h6,9,11-12H,3-5H2,1-2H3/t9-,11+,12-,14+,15+/m1/s1 |
| Smiles | CC1=COC2=C1[C@H]3[C@@H]4[C@@](O4)(CC[C@@H]5[C@](C2)(O5)C)C(=O)O3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neolitsea Daibuensis (Plant) Rel Props:Source_db:cmaup_ingredients