7-Prenyloxycoumarin
PubChem CID: 320362
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| Compound Synonyms | 7-Prenyloxycoumarin, 10387-50-5, NSC267697, 7-(3-methylbut-2-enoxy)chromen-2-one, 7-Prenylumbelliferone, 7-O-Prenylumbelliferone, CHEMBL156692, 7-((3-Methylbut-2-en-1-yl)oxy)-2H-chromen-2-one, 7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one, DIMETHYLALLYLUMBELLIFERONE, 0-, A-130, 7-(Isopentenyloxy)coumarin, MLS001049095, SCHEMBL4898255, DTXSID50313213, SMHJTSOVVRGDEO-UHFFFAOYSA-N, HMS2271J13, 7-(3,3-Dimethylallyloxy)Coumarin, HY-N7023, KAA38750, BDBM50361372, STK921054, 7-(3-Methyl-2-butenyloxy) coumarin, AKOS001064505, NSC 267697, NSC-267697, MS-23306, SMR000386928, 1ST164135, 7-(3-METHYL-2-BUTENYLOXY)COUMARIN, DS-001640, CS-0101590, E88582, AK-693/40881553, SR-01000234416, SR-01000234416-1, Z54658723, 7-[(3-METHYLBUT-2-EN-1-YL)OXY]CHROMEN-2-ONE, 2H-1-BENZOPYRAN-2-ONE,7-[(3-METHYL-2-BUTEN-1-YL)OXY]- |
|---|---|
| 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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CC=CCOcccccc6)oc=O)cc6))))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, P00352, P02791, Q96QE3, n.a., P83916, Q9UNA4, P08659, O89049, P56817, Q96RI1, Q16236, P11308, Q9NUW8, P48039 |
| Iupac Name | 7-(3-methylbut-2-enoxy)chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT48, NPT94, NPT4046 |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMHJTSOVVRGDEO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.828 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.189 |
| Synonyms | 7-(3-methyl-2-butenyloxy) coumarin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, c=O, cOC, coc |
| Compound Name | 7-Prenyloxycoumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 230.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5696247176470584 |
| Inchi | InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3 |
| Smiles | CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C |
| Nring | 2.0 |
| 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 Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daphne Gnidium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Dives (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Macrococculus Pomiferus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Tagetes Lucida (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<47::aid-ffj610>3.0.co;2-7 - 7. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all