Umtatin
PubChem CID: 12444597
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| Compound Synonyms | Umtatin, 17398-06-0, 2,3-Dihydro-4-hydroxy-7-hydroxymethyl-2-(1-methylethenyl)-5H-furo[3,2-g][1]benzopyran-5-one, 4-hydroxy-7-(hydroxymethyl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one, CHEMBL2087926, MCXUZKYSWNSOMA-UHFFFAOYSA-, InChI=1/C15H14O5/c1-7(2)11-4-9-12(20-11)5-13-14(15(9)18)10(17)3-8(6-16)19-13/h3,5,11,16,18H,1,4,6H2,2H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | OCccc=O)cco6)cccc6O))CCO5)C=C)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CC3OCCC3CC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-7-(hydroxymethyl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc3c(cc12)CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MCXUZKYSWNSOMA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -2.996 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.695 |
| Synonyms | umtatin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, c=O, cO, cOC, coc |
| Compound Name | Umtatin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| 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 | -2.6478864 |
| Inchi | InChI=1S/C15H14O5/c1-7(2)11-4-9-12(20-11)5-13-14(15(9)18)10(17)3-8(6-16)19-13/h3,5,11,16,18H,1,4,6H2,2H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Monieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all