Imperanene
PubChem CID: 10903632
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| Compound Synonyms | (S)-(+)-Imperanene, Imperanene, 163634-08-0, 4-[(E,2S)-4-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)but-3-enyl]-2-methoxyphenol, 4-((E,2S)-4-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)but-3-enyl)-2-methoxyphenol, CHEMBL476080, HY-N11929, DA-48830, CS-0889974, G89092 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@@H]Ccccccc6)OC)))O))))))/C=C/cccccc6)OC)))O |
| Heavy Atom Count | 24.0 |
| Scaffold Graph Node Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(E,2S)-4-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)but-3-enyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O5 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)CCc1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCQPYMXHGRTMOZ-NHZBNJEXSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2631578947368421 |
| Rotatable Bond Count | 7.0 |
| Synonyms | imperanene |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, cO, cOC |
| Compound Name | Imperanene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.761956 |
| Inchi | InChI=1S/C19H22O5/c1-23-18-10-13(5-7-16(18)21)3-4-15(12-20)9-14-6-8-17(22)19(11-14)24-2/h3-8,10-11,15,20-22H,9,12H2,1-2H3/b4-3+/t15-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H](CO)/C=C/C2=CC(=C(C=C2)O)OC)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 Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all