(1S,4aS,5S,6S,7R,7aR)-6-chloro-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4a,5,7-triol
PubChem CID: 101664500
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@H]O)[C@@H][C@H]5O))Cl))))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4aS,5S,6S,7R,7aR)-6-chloro-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4a,5,7-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H21ClO10 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2CCCCO2)O1 |
| Inchi Key | XPQICTJAJUZIGE-LIHLBRGYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | thunbergioside |
| Esol Class | Very soluble |
| Functional Groups | CCl, CO, CO[C@H](C)O[C@H]1CCC=CO1 |
| Compound Name | (1S,4aS,5S,6S,7R,7aR)-6-chloro-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4a,5,7-triol |
| Exact Mass | 384.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.082 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 384.76 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H21ClO10/c15-6-8(18)5-12(23-2-1-14(5,22)11(6)21)25-13-10(20)9(19)7(17)4(3-16)24-13/h1-2,4-13,16-22H,3H2/t4-,5+,6+,7-,8-,9+,10-,11-,12+,13+,14+/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@]1([C@@H]([C@H]([C@@H]2O)Cl)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Thunbergia Alata (Plant) Rel Props:Reference:ISBN:9788185042145