Visammiol
PubChem CID: 5315249
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| Compound Synonyms | Visamminol, 492-52-4, Visammiol, 2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one, QG0CYI2V83, UNII-QG0CYI2V83, 4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one, 5H-Furo(3,2-g)(1)benzopyran-5-one, 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-, 4-Hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2H-furo[3,2-g]chromen-5(3H)-one, 2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one, SCHEMBL15536844, AKOS040763753, C17838 |
|---|---|
| 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 | Cccc=O)cco6)cccc6O))CCO5)CO)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 | 455.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O5 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc3c(cc12)CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJSWMDKKEBOERP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.821 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.608 |
| Synonyms | visamminol |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Visammiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| 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 | -2.6948856 |
| Inchi | InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)17)5-12(20-10)15(2,3)18/h4,6,12,17-18H,5H2,1-3H3 |
| Smiles | CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)O |
| 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 Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piper Polysyphorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all