5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID: 20831111
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6)OC)))O))))))))))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 |
| Classyfire Subclass | Isoflavonoid c-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O11 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSFDOOHGKOHDEL-LWMOOPSISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.874 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.543 |
| Synonyms | dalpanitin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.417411278787879 |
| Inchi | InChI=1S/C22H22O11/c1-31-13-4-8(2-3-10(13)24)9-7-32-21-15(17(9)27)11(25)5-12(26)16(21)22-20(30)19(29)18(28)14(6-23)33-22/h2-5,7,14,18-20,22-26,28-30H,6H2,1H3/t14-,18-,19+,20-,22+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)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 | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Calicotome Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all