Rhynchospermin
PubChem CID: 13896029
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| Compound Synonyms | Rhynchospermin, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one, CHEBI:178232, LMPK12112650, 80370-37-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccO)ccc6CC=CC)C)))))occc6=O))O))cccccc6)O))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KONYWOHBNGVQST-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.541 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.014 |
| Synonyms | rhynchospermin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Rhynchospermin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.4 |
| 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 | -5.0092240620689665 |
| Inchi | InChI=1S/C22H22O7/c1-11(2)5-7-13-17(28-4)10-15(24)18-19(25)20(26)21(29-22(13)18)12-6-8-16(27-3)14(23)9-12/h5-6,8-10,23-24,26H,7H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)OC)O)O)OC)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 Peucedanum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhynchosia Hirta (Plant) Rel Props:Reference:ISBN:9788185042138