Apiosylskimmin
PubChem CID: 14236613
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| Compound Synonyms | apiosylskimmin, 103529-94-8, Adicardin, 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one, MLS002473238, CHEMBL1719219, HMS2198G18, HY-N2356, Adicardin, >=95% (LC/MS-ELSD), AKOS037514551, FS-6969, 2H-1-Benzopyran-2-one,7-[(6-O-D-apio-b-D-furanosyl-b-D-glucopyranosyl)oxy]-, DA-61163, SMR001397325, CS-0022538, 7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY}METHYL)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}CHROMEN-2-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC(CC3CCCC(CCC4CCCC4)C3)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]Occcccc6)oc=O)cc6))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC(OC3CCCC(COC4CCCO4)O3)CC2O1 |
| Classyfire Subclass | Coumarin glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q96QE3, Q9UNA4, P84022, Q9NUW8 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O12 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(OC3CCCC(COC4CCCO4)O3)cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXPBJYHKMRWZNA-ZITSYKRSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.55 |
| Logs | -2.507 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.617 |
| Synonyms | adicardin |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@H](C)OC, c=O, cO[C@@H](C)OC, coc |
| Compound Name | Apiosylskimmin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 456.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.16133000000000058 |
| Inchi | InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)(CO)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Haldina Cordifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361792; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all