Terrestriamide
PubChem CID: 5321824
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| Compound Synonyms | Terrestriamide, (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide, (E)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)-2-oxoethyl)prop-2-enamide, CHEMBL3792932, CHEBI:138852, C17839, (e)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-prop-2-enamide, 157536-49-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC(C)C1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | COccc/C=C/C=O)NCC=O)cccccc6))O)))))))))))ccc6O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCC(O)C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H17NO5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCC(=O)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIPDEXHJCVHMKQ-YCRREMRBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -3.237 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.066 |
| Synonyms | terrestriamide |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)NC, cC(C)=O, cO, cOC |
| Compound Name | Terrestriamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 327.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6389832 |
| Inchi | InChI=1S/C18H17NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,20-21H,11H2,1H3,(H,19,23)/b9-3+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)C2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| 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 Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all