daibulactone B, (rel)-
PubChem CID: 70698062
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | daibulactone B, (rel)-, CHEBI:69071, Q27137411 |
|---|---|
| Topological Polar Surface Area | 72.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8R,10R)-3-(hydroxymethyl)-8-methyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPKVSOBSXNUENY-IXPVHAAZSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 1.0 |
| Compound Name | daibulactone B, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1318856 |
| Inchi | InChI=1S/C15H16O5/c1-15-5-11-13(9(6-16)7-18-11)10-4-8(14(17)19-10)2-3-12(15)20-15/h4,7,10,12,16H,2-3,5-6H2,1H3/t10-,12-,15-/m1/s1 |
| Smiles | C[C@@]12CC3=C([C@H]4C=C(CC[C@H]1O2)C(=O)O4)C(=CO3)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neolitsea Daibuensis (Plant) Rel Props:Source_db:cmaup_ingredients