Capillartemisin B
PubChem CID: 6439716
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| Compound Synonyms | Capillartemisin B, 85819-51-8, (E)-3-[4-hydroxy-3-[(Z)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid, CHEMBL4849415, SCHEMBL23742687, CHEBI:81343, DTXSID201109073, C17795, Q27155280, (2E)-3-[4-Hydroxy-3-[(2Z)-4-hydroxy-3-methyl-2-buten-1-yl]-5-(3-methyl-2-buten-1-yl)phenyl]-2-propenoic acid, 2-Propenoic acid, 3-(4-hydroxy-3-(4-hydroxy-3-methyl-2-butenyl)-5-(3-methyl-2-butenyl)phenyl)-, (E,Z)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC/C=CCccc/C=C/C=O)O))))ccc6O))CC=CC)C)))))))))))/C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[4-hydroxy-3-[(Z)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEFPIIHDRLNTDN-ZCVOOGJLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.073 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.403 |
| Synonyms | capillartemisin b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, CO, c/C=C/C(=O)O, cO |
| Compound Name | Capillartemisin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.128304878260869 |
| Inchi | InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5- |
| Smiles | CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)O)C/C=C(/C)\CO)O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all