Pedaliin
PubChem CID: 5320439
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| Compound Synonyms | Pedaliin, 22860-72-6, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Glucosyl-6-pedalitin, 4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5 -hydroxy-7-methoxy-, SCHEMBL9063808, PEDALITIN 6-O-GLUCOSIDE, CHEMBL1272196, CHEBI:191737, DTXSID901120686, HY-N9588, AKOS040762745, DA-66540, CS-0201485, G88886, 2-(3,4-Dihydroxyphenyl)-6-(I(2)-D-glucopyranosyloxy)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@@H]OccOC))cccc6O))c=O)cco6)cccccc6)O))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLDSVYQTJXGHOT-GSVZXUNASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.774 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.096 |
| Synonyms | pedaliin, pedalin, pedalitin glucoside (pedaliin) |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Pedaliin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.4 |
| 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 | -2.6290524941176474 |
| Inchi | InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](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 Dracocephalum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Linaria Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nepeta Hindostana (Plant) Rel Props:Reference:ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Pedalium Murex (Plant) Rel Props:Reference:ISBN:9788172361792 - 5. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all