Agatharesinol
PubChem CID: 15558522
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| Compound Synonyms | Agatharesinol, 7288-11-1, CHEBI:53627, (E,2S,3S)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol, (2S,3S,4E)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol, (2S,3S,4E)-3,5-Bis(4-hydroxyphenyl)-4-pentene-1,2-diol, Epitope ID:116875, 4-Pentene-1,2-diol, 3,5-bis(p-hydroxyphenyl)-, (E)-(2S,3S)-, 4-Pentene-1,2-diol, 3,5-bis(4-hydroxyphenyl)-, (S-(R*,R*-(E)))-, 4-Pentene-1,2-diol, 3,5-bis(4-hydroxyphenyl)-, [S-[R*,R*-(E)]]-, AKOS032948898, FS-9270, CS-0023389, Q27124122 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC[C@H][C@H]cccccc6))O)))))/C=C/cccccc6))O))))))))O |
| Heavy Atom Count | 21.0 |
| Scaffold Graph Node Level | C1CCC(CCCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E,2S,3S)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O4 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)Cc1ccccc1 |
| Inchi Key | DVUXXXYVVWRAIA-UDEVJOAWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | agatharesinol |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, cO |
| Compound Name | Agatharesinol |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| 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 |
| Inchi | InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1 |
| Smiles | C1=CC(=CC=C1/C=C/[C@@H](C2=CC=C(C=C2)O)[C@@H](CO)O)O |
| 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 Cryptomeria Japonica (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Reference:ISBN:9788185042084