Conduritol A
PubChem CID: 10290861
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| Compound Synonyms | Conduritol A, 526-87-4, (1S,2R,3S,4R)-cyclohex-5-ene-1,2,3,4-tetrol, UNII-QL4Q1FZ32P, CHEBI:67221, QL4Q1FZ32P, DTXSID90894915, (1R,2S,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol, (1RS,2SR,3RS,4SR)-5-cyclohexene-1,2,3,4-tetrol, 5-(1alpha,2beta,3beta,4alpha)-1,2,3,4-Cyclohexenetetrol, 5-CYCLOHEXENE-1,2,3,4-TETROL, (1R,2S,3R,4S)-REL-, 5-CYCLOHEXENE-1,2,3,4-TETROL, (1.ALPHA.,2.BETA.,3.BETA.,4.ALPHA.)-, Conduritol A, Kondurite, CHEBI:67218, (1S,2R,3S,4S)-cyclohex-5-ene-1,2,3,4-tetrol, CHEMBL308805, SCHEMBL12679330, LRUBQXAKGXQBHA-GUCUJZIJSA-N, DTXCID201324473, HY-N3613, AKOS027405641, FS-9974, 351885-26-2, DB-246706, CS-0023938, (1R,2s,3r,4s)-5-cyclohexene-1,2,3,4-tetrol, Conduritol b, (1alpha,2beta,3beta,4alpha)-isomer, Conduritol b, (1alpha,2alpha,3alpha,4beta)-isomer, Conduritol b, (1R-(1alpha,2alpha,3beta,4alpha))-isomer, 5-CYCLOHEXENE-1,2,3,4-TETROL, (1ALPHA,2BETA,3BETA,4ALPHA)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cyclitols |
| Deep Smiles | O[C@@H][C@@H]O)C=C[C@H][C@@H]6O))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,3S,4R)-cyclohex-5-ene-1,2,3,4-tetrol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O4 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | LRUBQXAKGXQBHA-GUCUJZIJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | conduritol a, conduritol a (cyclic alcohol), conduritol-a |
| Esol Class | Highly soluble |
| Functional Groups | CC=CC, CO |
| Compound Name | Conduritol A |
| Exact Mass | 146.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 146.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5+,6- |
| Smiles | C1=C[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polyols |
- 1. Outgoing r'ship
FOUND_INto/from Dregea Volubilis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279