Barakol
PubChem CID: 3080731
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| Compound Synonyms | Barakol, 24506-68-1, EZC4ABS2MU, 2,5-Dimethyl-3aH-pyrano(2,3,4-de)-1-benzopyran-3a,8-diol, UNII-EZC4ABS2MU, 3aH-Pyrano(2,3,4-de)-1-benzopyran-3a,8-diol, 2,5-dimethyl-, 2,5-dimethyl-8H-pyranol(2,3,4-de)-chromen-8-one, 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,7,9(13),10-pentaene-5,11-diol, 2,5-dimethyl-3ah-pyrano[2,3,4-de]-1-benzopyran-3a,8-diol, 3aH-Pyrano[2,3,4-de]-1-benzopyran-3a,8-diol, 2,5-dimethyl-, 3,7-dimethyl-2,6-dioxatricyclo(7.3.1.05,13)trideca-1(12),3,7,9(13),10-pentaene-5,11-diol, CHEMBL2164954, DTXSID30947398, Q4858279 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC3CCCC(C1)C23 |
| Deep Smiles | OcccOC=CCc6cc%10)C=CO6)C)))))O)))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Azaphilones |
| Scaffold Graph Node Level | C1CC2CCOC3CCOC(C1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,7,9(13),10-pentaene-5,11-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O4 |
| Scaffold Graph Node Bond Level | C1=CC2OC=Cc3cccc(c32)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVPNMZHEDIKUFK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2307692307692307 |
| Rotatable Bond Count | 0.0 |
| Synonyms | barakol |
| Esol Class | Soluble |
| Functional Groups | CC1=CC2(O)OC(C)=Ccc2cO1, cO |
| Compound Name | Barakol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.23 |
| 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 | -2.656133470588235 |
| Inchi | InChI=1S/C13H12O4/c1-7-3-9-4-10(14)5-11-12(9)13(15,17-7)6-8(2)16-11/h3-6,14-15H,1-2H3 |
| Smiles | CC1=CC2=C3C(=CC(=C2)O)OC(=CC3(O1)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Senna Timoriensis (Plant) Rel Props:Reference:ISBN:9788185042114