Sequirin C
PubChem CID: 12315463
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sequirin C, 18194-29-1, sequirin-C, CHEBI:53644, 4-[(E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol, 1,2-Benzenediol, 4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)-2-propenyl]-, 4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]benzene-1,2-diol, 4-[(S,E)-1-[(S)-1,2-Dihydroxyethyl]-3-(4-hydroxyphenyl)-2-propenyl]-1,2-benzenediol, SequirinC, 4-((E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl)benzene-1,2-diol, 4-((1S,2E)-1-((1S)-1,2-dihydroxyethyl)-3-(4-hydroxyphenyl)prop-2-en-1-yl)benzene-1,2-diol, Epitope ID:116876, CHEMBL1689216, DTXSID001318509, AKOS040762331, FS-9348, XS178049, Q27124129, 4-((3S,4S,E)-4,5-Dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl)benzene-1,2-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC[C@H][C@H]cccccc6)O))O)))))/C=C/cccccc6))O))))))))O |
| Heavy Atom Count | 22.0 |
| Scaffold Graph Node Level | C1CCC(CCCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O5 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWWISKPOVFKUES-SITIDLGXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.17 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.848 |
| Synonyms | sequirin c |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, cO |
| Compound Name | Sequirin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9913575636363636 |
| Inchi | InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1 |
| Smiles | C1=CC(=CC=C1/C=C/[C@@H](C2=CC(=C(C=C2)O)O)[C@@H](CO)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Gobicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all