Trematin
PubChem CID: 44257872
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cytisoside, Trematin, LMPK12110433 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6))OC))))))))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-methoxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADCCDGCXRFALSQ-OEMYLOCWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.969 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.958 |
| Synonyms | cytisoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | Trematin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5499296000000005 |
| Inchi | InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)14-7-13(26)16-11(24)6-12(25)17(21(16)31-14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-25,27-29H,8H2,1H3/t15?,18-,19+,20?,22+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788172363130 - 2. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all