Cassiaside
PubChem CID: 164146
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cassiaside, 123914-49-8, Cassiaside A, 13709-03-0, 5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one, DTXSID70154145, 4H-Naphtho(2,3-b)pyran-4-one, 6-(beta-D-glucopyranosyloxy)-5-hydroxy-2-methyl-, 5-hydroxy-2-methyl-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzo(g)chromen-4-one, DTXCID9076636, CHEBI:168433, AKOS016012371, FS-7133, DA-62084, E87130, 5-HYDROXY-2-METHYL-6-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}BENZO[G]CHROMEN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCC(CC4CCCCC4)C3CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6cO)ccc6)occc6=O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CCOC2CC3CCCC(OC4CCCCO4)C3CC12 |
| Classyfire Subclass | Naphthopyranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O9 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc3cccc(OC4CCCCO4)c3cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBVZTBIAKFTNIJ-CZNQJBLBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.35 |
| Logs | -3.573 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.402 |
| Synonyms | cassiaside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Cassiaside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 404.4 |
| 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 | -2.770941579310345 |
| Inchi | InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Obtusifolia (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cassia Tora (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythrophleum Guineense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Erythrophleum Ivorense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all