Variabilin
PubChem CID: 54682873
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Variabilin, 7E,12E,20Z-variabilin, CHEMBL464276, (7E,12E,20Z,18S)-Variabilin, NSC 227263, 2(5H)-Furanone, 5-(13-(3-furanyl)-2,6,10-trimethyl-6,10-tridecadienylidene)-4-hydroxy-3-methyl-, 5-(13-(3-Furanyl)-2,6,10-trimethyl-6,10-tridecadienylidene)-4-hydroxy-3-methyl-2(5H)-furanone, BDBM50232636 |
|---|---|
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5Z)-5-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Target Id | NPT178, NPT1210, NPT287, NPT1211 |
| Xlogp | 6.9 |
| Is Pains | False |
| Molecular Formula | C25H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPVSJNGZYYDDMU-CHVWLSOJSA-N |
| Fcsp3 | 0.48 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Variabilin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 398.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.034352806896553 |
| Inchi | InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,26H,5-7,9-10,12-13H2,1-4H3/b18-8+,19-11+,23-16-/t20-/m0/s1 |
| Smiles | CC1=C(/C(=C/[C@@H](C)CCC/C(=C/CC/C(=C/CCC2=COC=C2)/C)/C)/OC1=O)O |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drosera Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients