Archangelin
PubChem CID: 177156
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| Compound Synonyms | Archangelin, 21174-75-4, 4-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one, 4-((2,4,4-Trimethyl-1-cyclohexenyl)methoxy)furo(3,2-g)chromen-7-one, Iselin, DTXSID50175414, CHEBI:174542, XA163811, NS00094716, 4-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]uro[3,2-g]chromen-7-one, 4-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, 5-[(2,4,4-trimethylcyclohex-1-en-1-yl)methoxy]-2H-furo[3,2-g]chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC1CCCC1C2CCC1CCCCC1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6OCC=CC)CCCC6))C)C))))))))cco5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CC3OCCC3C2OCC2CCCCC2)O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2c(OCC3=CCCCC3)c3ccoc3cc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NETRCGJRLNZPCW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -6.135 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 4.185 |
| Synonyms | 4-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9ci, Iselin, archangelin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, c=O, cOC, coc |
| Compound Name | Archangelin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.851098600000001 |
| Inchi | InChI=1S/C21H22O4/c1-13-11-21(2,3)8-6-14(13)12-24-20-15-4-5-19(22)25-18(15)10-17-16(20)7-9-23-17/h4-5,7,9-10H,6,8,11-12H2,1-3H3 |
| Smiles | CC1=C(CCC(C1)(C)C)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Psoralens |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Angelica Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all