Hirsutidin
PubChem CID: 441694
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Hirsutidin, CHEBI:5728, 4092-66-4, 3,5-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1-benzopyran-1-ium, Hirsutidin ion, C08643, SCHEMBL7527028, VV9H579AR2, CHEMBL5204515, EAA09266, 2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromenylium-3,5-diol, LMPK12010421, 3,5-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1-benzopyrylium, 151776-57-7, Q5771701, 1-Benzopyrylium, 3,5-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccO)ccc6)[o+]ccc6)O))cccOC))ccc6)OC)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromenylium-3,5-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H17O7+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3ccccc3[o+]2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGPCLGHKWGCWNO-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 4.0 |
| Synonyms | hirsutidin |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, c[o+]c |
| Compound Name | Hirsutidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 345.097 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 345.097 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 345.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5812274000000004 |
| Inchi | InChI=1S/C18H16O7/c1-22-10-6-12(19)11-8-13(20)18(25-14(11)7-10)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1 |
| Smiles | COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C(=C3)OC)O)OC)O)O |
| 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 Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Peltophorum Pterocarpum (Plant) Rel Props:Reference:ISBN:9788185042114