CID 54678431
PubChem CID: 54678431
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Variabilin, 51847-87-1, (5Z)-5-[(6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one, 3-Methyl-4-hydroxy-5-[(1Z,6E,10E)-2,6,10-trimethyl-13-(3-furyl)-6,10-tridecadiene-1-ylidene]furan-2(5H)-one, CHEMBL463244, SCHEMBL4116811, NSC227263, NSC-227263, DB-241121 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCCCCCCCCCCCCC2CCCC2)C1 |
| Np Classifier Class | Linear sesterterpenoids |
| Deep Smiles | C/C=CCC/C=C/CCccocc5))))))))/C)))))/CCCC/C=COC=O)C=C5O))C))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(CCCCCCCCCCCCCC2CCOC2)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P13866, P31639 |
| Iupac Name | (5Z)-5-[(6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H34O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=CCCCCC=CCCC=CCCc2ccoc2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPVSJNGZYYDDMU-FECKPXKMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.48 |
| Logs | -4.52 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.113 |
| Synonyms | variabilin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C1OC(=O)C(C)=C1O, coc |
| Compound Name | CID 54678431 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 398.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| 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- |
| Smiles | CC1=C(/C(=C/C(C)CCC/C(=C/CC/C(=C/CCC2=COC=C2)/C)/C)/OC1=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesterterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729