(2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
PubChem CID: 46232263
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| Compound Synonyms | CHEMBL600792 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3CC3CCCC3)CC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))[C@@H]CC=O)ccO6)cccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@H]OC[C@@][C@@H]5O))O)CO |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3OCCCC3OC3CCCO3)CC2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O13 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc(OC3OCCCC3OC3CCCO3)cc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTVKHUHJWDMWIR-FRFGAYJHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -4.03 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.242 |
| Synonyms | liquiritin apioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | (2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 550.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.49597290769231 |
| Inchi | InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23+,24+,25+,26-/m0/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@@](CO5)(CO)O)O |
| Nring | 5.0 |
| 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 Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all