(-)-Cubebininolide
PubChem CID: 13916150
Connections displayed (default: 10).
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| Compound Synonyms | (-)-cubebininolide, CHEMBL479314, Cordigerin, 93395-16-5, (-)-Cordigerine, VUNCHONBJWJYID-DLBZAZTESA-N, DTXSID401153719, BDBM50259868, (3R,4R)-3,4-bis(3,4,5-Trimethoxybenzyl)dihydrofuran-2(3H)-one, (3R,4R)-Dihydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone, 2(3H)-Furanone, dihydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-, (3R,4R)-, 2(3H)-Furanone, dihydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]-, (3R-trans)- |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | (3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Target Id | NPT109 |
| Xlogp | 3.9 |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUNCHONBJWJYID-DLBZAZTESA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.149 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.131 |
| Compound Name | (-)-Cubebininolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6575752 |
| Inchi | InChI=1S/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3/t16-,17+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all