Helicide
PubChem CID: 12896796
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| Compound Synonyms | Helicid, 80154-34-3, Helicide, 4-(((2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde, 4-FORMYLPHENYL B-D-ALLOPYRANOSIDE, Benzaldehyde, 4-(b-D-allopyranosyloxy)-, 4-Formylphenyl beta-D-Allopyranoside, 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde, CHEMBL201358, 4-(BETA-D-ALLOPYRANOSYLOXY)-BENZALDEHYDE, 4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)benzaldehyde, 4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzaldehyde, Helicid,(S), Helicid (Standard), MFCD00210992, SCHEMBL17822698, HY-N0343R, CHEBI:189486, DTXCID301477693, HMS3885A06, HY-N0343, BDBM50177404, s3797, 4-beta-D-Allopyranosyloxy)benzaldehyde, AKOS025310966, CCG-267289, MF07020, 4-(beta-D-Allopyranosyloxy)benzaldehyde, AS-30535, DA-74079, 4-b-D-Allopyranosyloxy)benzaldehyde, Helicid, CS-0008901, F0542, Helicide, Helicidum, 4-Formylphenyl--D-allopyranoside, 4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)benzaldehyde, 4-{[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}BENZALDEHYDE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))C=O)))))))[C@@H][C@@H][C@@H]6O))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P51649, P80404, O42713, P04058 |
| Iupac Name | 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O7 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLZAGZCCJJBKNZ-SYLRKERUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.585 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.646 |
| Synonyms | helicid |
| Esol Class | Very soluble |
| Functional Groups | CO, cC=O, cO[C@@H](C)OC |
| Compound Name | Helicide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 284.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.9871367999999998 |
| Inchi | InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11-,12-,13-/m1/s1 |
| Smiles | C1=CC(=CC=C1C=O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Sarmentosus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Scoticum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Premna Subscandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Triumfetta Cordifolia (Plant) Rel Props:Source_db:npass_chem_all