Shikonofuran C
PubChem CID: 5321288
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| Compound Synonyms | Shikonofuran C, CHEMBL1946217, [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbutanoate, (1-(5-(2,5-dihydroxyphenyl)furan-3-yl)-4-methylpent-3-enyl) 3-methylbutanoate, BDBM50363752 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)CC1 |
| Deep Smiles | CCCC=O)OCccocc5)cccO)ccc6O)))))))))))CC=CC)C))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCC(C2CCCO2)CC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9IGQ6 |
| Iupac Name | [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O5 |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccco2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RQSVDMLEQSPRMK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.058 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.489 |
| Synonyms | shikonofuran c |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC(C)=O, cO, coc |
| Compound Name | Shikonofuran C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.928067723076922 |
| Inchi | InChI=1S/C21H26O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,10-12,14,19,22-23H,8-9H2,1-4H3 |
| Smiles | CC(C)CC(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all