Tanghinoside
PubChem CID: 158041
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| Compound Synonyms | 82145-54-8, TANGHINOSIDE, DTXSID201002497, Card-20(22)-enolide, 7,8-epoxy-3-((O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl-(1->4)-2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-, (3beta,5beta,7beta)-, 3-{[Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2-O-acetyl-6-deoxy-3-O-methylhexopyranosyl]oxy}-14-hydroxy-7,8-epoxycard-20(22)-enolide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CC4CC423)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | COCCOC=O)C)))COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))O3)))))C))))))OCC6OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O)))))))C |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CC4OC423)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[[18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl]oxy]-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H66O20 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CC4OC423)CO1 |
| Inchi Key | MVAHEKHGGTVTDW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | tanghinoside |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC1OC1(C)C, CO, COC, COC(C)=O, COC(C)OC |
| Compound Name | Tanghinoside |
| Exact Mass | 914.415 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.415 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 915.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H66O20/c1-18-35(63-39-34(53)32(51)30(49)25(62-39)17-57-38-33(52)31(50)29(48)24(15-45)61-38)36(55-5)37(59-19(2)46)40(58-18)60-22-6-9-41(3)21(13-22)14-27-44(64-27)26(41)8-10-42(4)23(7-11-43(42,44)54)20-12-28(47)56-16-20/h12,18,21-27,29-40,45,48-54H,6-11,13-17H2,1-5H3 |
| Smiles | CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C46C(O6)CC3C2)O)C7=CC(=O)OC7)C)C)OC(=O)C)OC)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cerbera Manghas (Plant) Rel Props:Reference:ISBN:9788172360481