(1S,2S)-1-(4-hydroxyphenyl)-2-[(Z)-3-(4-hydroxyphenyl)prop-2-enyl]propane-1,3-diol
PubChem CID: 102397650
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| 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(CCCCCC2CCCCC2)CC1 |
| Deep Smiles | OC[C@@H][C@@H]cccccc6))O)))))O))C/C=Ccccccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCC(CCCCCC2CCCCC2)CC1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2S)-1-(4-hydroxyphenyl)-2-[(Z)-3-(4-hydroxyphenyl)prop-2-enyl]propane-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20O4 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)CCCc1ccccc1 |
| Inchi Key | HPWAVLBKHKUIQJ-VDGZEHSTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | galanganol b |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=CC, cO |
| Compound Name | (1S,2S)-1-(4-hydroxyphenyl)-2-[(Z)-3-(4-hydroxyphenyl)prop-2-enyl]propane-1,3-diol |
| Exact Mass | 300.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.3 |
| 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/C18H20O4/c19-12-15(18(22)14-6-10-17(21)11-7-14)3-1-2-13-4-8-16(20)9-5-13/h1-2,4-11,15,18-22H,3,12H2/b2-1-/t15-,18+/m0/s1 |
| Smiles | C1=CC(=CC=C1/C=C\C[C@@H](CO)[C@@H](C2=CC=C(C=C2)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference:ISBN:9788190648912