Hastatoside
PubChem CID: 92043450
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| Compound Synonyms | Hastatoside, 50816-24-5, 5-Hydroxyverbenalin, Y7WKJ7982U, 1alpha-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7aalpha-hexahydro-4aalpha-hydroxy-7alpha-methyl-5-oxocyclopenta[c]pyran-4-carboxylic acid methyl ester, methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, CHEBI:178050, DTXSID30904209, Methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(C)pyran-4-carboxylate, 1.ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A.ALPHA.-HEXAHYDRO-4A.ALPHA.-HYDROXY-7.ALPHA.-METHYL-5-OXOCYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID METHYL ESTER, 1alpha-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7aalpha-hexahydro-4aalpha-hydroxy-7alpha-methyl-5-oxocyclopenta(C)pyran-4-carboxylic acid methyl ester, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A-HYDROXY-7-METHYL-5-OXO-, METHYL ESTER, (1S,4AR,7S,7AR)-, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A-HYDROXY-7-METHYL-5-OXO-, METHYL ESTER, (1S-(1.ALPHA.,4A.ALPHA.,7.ALPHA.,7A.ALPHA.))-, Cyclopenta(C)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, methyl ester, (1S,4aR,7S,7aR)-, Cyclopenta(C)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-, methyl (1S,4aR,7S,7aR)-1-(beta-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, methyl (1S,4aR,7S,7aR)-1-(beta-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylate, methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,6,7,7a-tetrahydrocyclopenta(c)pyran-4-carboxylate, MFCD09752811, Hastatoside (Standard), UNII-Y7WKJ7982U, HY-N2015R, DTXCID901333358, HY-N2015, MSK157223, s9026, AKOS040758802, CCG-268688, AC-34591, DA-53849, MS-26903, CS-0018335, Hastatoside1alpha-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7aalpha-hexahydro-4aalpha-hydroxy-7alpha-methyl-5-oxocyclopenta[c]pyran-4-carboxylic acid methyl ester, Methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(C)pyran-4-carboxylate, methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@H]C)CC5=O)))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(OC3CCCCO3)OCCC12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H24O11 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(OC3CCCCO3)OC=CC12 |
| Inchi Key | PRZVXHGUJJPSME-CZMSZWGTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | hastatoside |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 |
| Compound Name | Hastatoside |
| Exact Mass | 404.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 404.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,15-,16-,17+/m0/s1 |
| Smiles | C[C@H]1CC(=O)[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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 Verbena Officinalis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042084