Xambioona
PubChem CID: 14769500
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| Compound Synonyms | Xambioona, LMPK12140053 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCCC3C2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | O=CCCOcc6cccc6C=CCO6)C)C)))))))))))cccccc6)C=CCO6)C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCCCC3C2)OC2C1CCC1OCCCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,2-dimethylchromen-6-yl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O4 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc3c(c2)C=CCO3)Oc2c1ccc1c2C=CCO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FGJUXFVUOCKRCY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.32 |
| Logs | -4.074 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.342 |
| Synonyms | xambioona |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cOC |
| Compound Name | Xambioona |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 388.5 |
| 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 | -5.481177496551725 |
| Inchi | InChI=1S/C25H24O4/c1-24(2)11-9-16-13-15(5-7-20(16)28-24)22-14-19(26)17-6-8-21-18(23(17)27-22)10-12-25(3,4)29-21/h5-13,22H,14H2,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2)C3CC(=O)C4=C(O3)C5=C(C=C4)OC(C=C5)(C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all