2-Isopropenyl-2,3-dihydrofuro[3,2-g]chromen-7-one
PubChem CID: 611672
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| Compound Synonyms | 2-Isopropenyl-2,3-dihydrofuro[3,2-g]chromen-7-one, Isoangenomalin, TimTec1_006449, Oprea1_325209, MLS000560893, 2-Isopropenyl-2,3-dihydro-furo[3,2-g]chromen-7-one, CHEMBL1467672, VMWUHWZFDITAOL-UHFFFAOYSA-N, HMS1552F03, HMS2535G16, 2-(prop-1-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one, STK396318, AKOS000546786, AKOS022060440, SMR000173762, AB00278866-10, AE-641/32251052, 2-(prop-1-en-2-yl)-2h-furo[3,2-g]chromene-7(3 h)-one, 2-Isopropenyl-2,3-dihydro-7H-furo[3,2-g]chromen-7-one, 2-Isopropenyl-2,3-dihydro-7H-furo[3,2-g]chromen-7-one #, 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-methylethenyl)-, InChI=1/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | CC=C)CCccO5)cccc6)ccc=O)o6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, B2RXH2, P51151, P51450, P00352, P15428, P10253, P04637, Q96QE3, O89049, P08659, P80244, P43220, P38398, P63092, Q13148 |
| Iupac Name | 2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT483, NPT48, NPT537, NPT94, NPT151, NPT60 |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMWUHWZFDITAOL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.37 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.82 |
| Synonyms | isoangenomalin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, c=O, cOC, coc |
| Compound Name | 2-Isopropenyl-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 228.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5883255176470588 |
| Inchi | InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pimpinella Diversifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Scaevola Plumieri (Plant) Rel Props:Reference:ISBN:9788185042084